N-cyclopentyl-2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-carboxamide;[(2R)-2-(hydroxymethyl)morpholin-4-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone;[(2S)-2-(hydroxymethyl)morpholin-4-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone;N-(1-methylidene-1-oxothian-4-yl)-2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-carboxamide;N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-carboxamide

C116H139N31O11S11 — CID 159940076

About N-cyclopentyl-2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-carboxamide;[(2R)-2-(hydroxymethyl)morpholin-4-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone;[(2S)-2-(hydroxymethyl)morpholin-4-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone;N-(1-methylidene-1-oxothian-4-yl)-2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-carboxamide;N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-carboxamide

N-cyclopentyl-2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-carboxamide;[(2R)-2-(hydroxymethyl)morpholin-4-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone;[(2S)-2-(hydroxymethyl)morpholin-4-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone;N-(1-methylidene-1-oxothian-4-yl)-2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-carboxamide;N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-carboxamide (PubChem CID 159940076) has the molecular formula C116H139N31O11S11 and a molecular weight of 2496.33 g/mol. Its IUPAC name is N-cyclopentyl-2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-carboxamide;[(2R)-2-(hydroxymethyl)morpholin-4-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone;[(2S)-2-(hydroxymethyl)morpholin-4-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone;N-(1-methylidene-1-oxothian-4-yl)-2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-carboxamide;N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-carboxamide.

Molecular Properties

• Compound Name: N-cyclopentyl-2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-carboxamide;[(2R)-2-(hydroxymethyl)morpholin-4-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone;[(2S)-2-(hydroxymethyl)morpholin-4-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone;N-(1-methylidene-1-oxothian-4-yl)-2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-carboxamide;N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-carboxamide
• PubChem CID: 159940076
• Molecular Formula: C116H139N31O11S11
• Molecular Weight: 2496.33 g/mol
• Exact Mass: 2493.82
• IUPAC Name: N-cyclopentyl-2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-carboxamide;[(2R)-2-(hydroxymethyl)morpholin-4-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone;[(2S)-2-(hydroxymethyl)morpholin-4-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone;N-(1-methylidene-1-oxothian-4-yl)-2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-carboxamide;N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-carboxamide
• SMILES: C=S1(=O)CCC(NC(=O)c2ccc3nc(N[C@H]4CC[C@H](Nc5ncc(SC)cn5)C4)sc3c2)CC1.CSc1cnc(N[C@H]2CC[C@H](Nc3nc4ccc(C(=O)N5CCO[C@@H](CO)C5)cc4s3)C2)nc1.CSc1cnc(N[C@H]2CC[C@H](Nc3nc4ccc(C(=O)N5CCO[C@H](CO)C5)cc4s3)C2)nc1.CSc1cnc(N[C@H]2CC[C@H](Nc3nc4ccc(C(=O)NC5CCCC5)cc4s3)C2)nc1.CSc1cnc(N[C@H]2CC[C@H](Nc3nc4ccc(C(=O)NCc5cc(C)no5)cc4s3)C2)nc1
• InChI: InChI=1S/C24H30N6O2S3.C23H25N7O2S2.2C23H28N6O3S2.C23H28N6OS2/c1-33-19-13-25-23(26-14-19)28-17-4-5-18(12-17)29-24-30-20-6-3-15(11-21(20)34-24)22(31)27-16-7-9-35(2,32)10-8-16;1-13-7-17(32-30-13)10-24-21(31)14-3-6-19-20(8-14)34-23(29-19)28-16-5-4-15(9-16)27-22-25-11-18(33-2)12-26-22;2*1-33-18-10-24-22(25-11-18)26-15-3-4-16(9-15)27-23-28-19-5-2-14(8-20(19)34-23)21(31)29-6-7-32-17(12-29)13-30;1-31-18-12-24-22(25-13-18)27-16-7-8-17(11-16)28-23-29-19-9-6-14(10-20(19)32-23)21(30)26-15-4-2-3-5-15/h3,6,11,13-14,16-18H,2,4-5,7-10,12H2,1H3,(H,27,31)(H,29,30)(H,25,26,28);3,6-8,11-12,15-16H,4-5,9-10H2,1-2H3,(H,24,31)(H,28,29)(H,25,26,27);2*2,5,8,10-11,15-17,30H,3-4,6-7,9,12-13H2,1H3,(H,27,28)(H,24,25,26);6,9-10,12-13,15-17H,2-5,7-8,11H2,1H3,(H,26,30)(H,28,29)(H,24,25,27)/t16?,17-,18-,35?;15-,16-;15-,16-,17+;15-,16-,17-;16-,17-/m00000/s1
• InChIKey: OATMDZIRHKQRHW-SPKPUSAFSA-N
• XLogP: 19.44
• TPSA: 543.59 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 47
• Rotatable Bonds: 36
• Heavy Atoms: 169
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2496.33
LogP ≤ 5	19.44
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	47

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-carboxamide;[(2R)-2-(hydroxymethyl)morpholin-4-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone;[(2S)-2-(hydroxymethyl)morpholin-4-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone;N-(1-methylidene-1-oxothian-4-yl)-2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-carboxamide;N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-carboxamide?

The IUPAC name of N-cyclopentyl-2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-carboxamide;[(2R)-2-(hydroxymethyl)morpholin-4-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone;[(2S)-2-(hydroxymethyl)morpholin-4-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone;N-(1-methylidene-1-oxothian-4-yl)-2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-carboxamide;N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-carboxamide (CID 159940076) is N-cyclopentyl-2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-carboxamide;[(2R)-2-(hydroxymethyl)morpholin-4-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone;[(2S)-2-(hydroxymethyl)morpholin-4-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone;N-(1-methylidene-1-oxothian-4-yl)-2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-carboxamide;N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-carboxamide.

What is the SMILES notation for N-cyclopentyl-2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-carboxamide;[(2R)-2-(hydroxymethyl)morpholin-4-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone;[(2S)-2-(hydroxymethyl)morpholin-4-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone;N-(1-methylidene-1-oxothian-4-yl)-2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-carboxamide;N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-carboxamide?

The canonical SMILES for N-cyclopentyl-2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-carboxamide;[(2R)-2-(hydroxymethyl)morpholin-4-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone;[(2S)-2-(hydroxymethyl)morpholin-4-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone;N-(1-methylidene-1-oxothian-4-yl)-2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-carboxamide;N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-carboxamide is C=S1(=O)CCC(NC(=O)c2ccc3nc(N[C@H]4CC[C@H](Nc5ncc(SC)cn5)C4)sc3c2)CC1.CSc1cnc(N[C@H]2CC[C@H](Nc3nc4ccc(C(=O)N5CCO[C@@H](CO)C5)cc4s3)C2)nc1.CSc1cnc(N[C@H]2CC[C@H](Nc3nc4ccc(C(=O)N5CCO[C@H](CO)C5)cc4s3)C2)nc1.CSc1cnc(N[C@H]2CC[C@H](Nc3nc4ccc(C(=O)NC5CCCC5)cc4s3)C2)nc1.CSc1cnc(N[C@H]2CC[C@H](Nc3nc4ccc(C(=O)NCc5cc(C)no5)cc4s3)C2)nc1.

What is the InChIKey of N-cyclopentyl-2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-carboxamide;[(2R)-2-(hydroxymethyl)morpholin-4-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone;[(2S)-2-(hydroxymethyl)morpholin-4-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone;N-(1-methylidene-1-oxothian-4-yl)-2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-carboxamide;N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-carboxamide?

The InChIKey is OATMDZIRHKQRHW-SPKPUSAFSA-N. The full InChI is InChI=1S/C24H30N6O2S3.C23H25N7O2S2.2C23H28N6O3S2.C23H28N6OS2/c1-33-19-13-25-23(26-14-19)28-17-4-5-18(12-17)29-24-30-20-6-3-15(11-21(20)34-24)22(31)27-16-7-9-35(2,32)10-8-16;1-13-7-17(32-30-13)10-24-21(31)14-3-6-19-20(8-14)34-23(29-19)28-16-5-4-15(9-16)27-22-25-11-18(33-2)12-26-22;2*1-33-18-10-24-22(25-11-18)26-15-3-4-16(9-15)27-23-28-19-5-2-14(8-20(19)34-23)21(31)29-6-7-32-17(12-29)13-30;1-31-18-12-24-22(25-13-18)27-16-7-8-17(11-16)28-23-29-19-9-6-14(10-20(19)32-23)21(30)26-15-4-2-3-5-15/h3,6,11,13-14,16-18H,2,4-5,7-10,12H2,1H3,(H,27,31)(H,29,30)(H,25,26,28);3,6-8,11-12,15-16H,4-5,9-10H2,1-2H3,(H,24,31)(H,28,29)(H,25,26,27);2*2,5,8,10-11,15-17,30H,3-4,6-7,9,12-13H2,1H3,(H,27,28)(H,24,25,26);6,9-10,12-13,15-17H,2-5,7-8,11H2,1H3,(H,26,30)(H,28,29)(H,24,25,27)/t16?,17-,18-,35?;15-,16-;15-,16-,17+;15-,16-,17-;16-,17-/m00000/s1.

What are the key properties of N-cyclopentyl-2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-carboxamide;[(2R)-2-(hydroxymethyl)morpholin-4-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone;[(2S)-2-(hydroxymethyl)morpholin-4-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone;N-(1-methylidene-1-oxothian-4-yl)-2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-carboxamide;N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-carboxamide?

N-cyclopentyl-2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-carboxamide;[(2R)-2-(hydroxymethyl)morpholin-4-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone;[(2S)-2-(hydroxymethyl)morpholin-4-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone;N-(1-methylidene-1-oxothian-4-yl)-2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-carboxamide;N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-carboxamide has a molecular weight of 2496.33 g/mol, XLogP of 19.44, 36 rotatable bonds, 15 hydrogen bond donors, and 47 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopentyl-2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-carboxamide;[(2R)-2-(hydroxymethyl)morpholin-4-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone;[(2S)-2-(hydroxymethyl)morpholin-4-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone;N-(1-methylidene-1-oxothian-4-yl)-2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-carboxamide;N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 159940076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).