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

C126H149N21O11S11 — CID 164990403

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

N-cyclopentyl-2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazole-6-carboxamide;[(2R)-2-(hydroxymethyl)morpholin-4-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone;[(2S)-2-(hydroxymethyl)morpholin-4-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone;N-(1-methylidene-1-oxothian-4-yl)-2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazole-6-carboxamide;N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazole-6-carboxamide (PubChem CID 164990403) has the molecular formula C126H149N21O11S11 and a molecular weight of 2486.45 g/mol. Its IUPAC name is N-cyclopentyl-2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazole-6-carboxamide;[(2R)-2-(hydroxymethyl)morpholin-4-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone;[(2S)-2-(hydroxymethyl)morpholin-4-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone;N-(1-methylidene-1-oxothian-4-yl)-2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazole-6-carboxamide;N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazole-6-carboxamide.

Molecular Properties

• Compound Name: N-cyclopentyl-2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazole-6-carboxamide;[(2R)-2-(hydroxymethyl)morpholin-4-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone;[(2S)-2-(hydroxymethyl)morpholin-4-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone;N-(1-methylidene-1-oxothian-4-yl)-2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazole-6-carboxamide;N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazole-6-carboxamide
• PubChem CID: 164990403
• Molecular Formula: C126H149N21O11S11
• Molecular Weight: 2486.45 g/mol
• Exact Mass: 2483.87
• IUPAC Name: N-cyclopentyl-2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazole-6-carboxamide;[(2R)-2-(hydroxymethyl)morpholin-4-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone;[(2S)-2-(hydroxymethyl)morpholin-4-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone;N-(1-methylidene-1-oxothian-4-yl)-2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazole-6-carboxamide;N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazole-6-carboxamide
• SMILES: C=S1(=O)CCC(NC(=O)c2ccc3nc(C[C@H]4CC[C@H](Cc5ncc(SC)cn5)C4)sc3c2)CC1.CSc1cnc(C[C@H]2CC[C@H](Cc3nc4ccc(C(=O)N5CCO[C@@H](CO)C5)cc4s3)C2)nc1.CSc1cnc(C[C@H]2CC[C@H](Cc3nc4ccc(C(=O)N5CCO[C@H](CO)C5)cc4s3)C2)nc1.CSc1cnc(C[C@H]2CC[C@H](Cc3nc4ccc(C(=O)NC5CCCC5)cc4s3)C2)nc1.CSc1cnc(C[C@H]2CC[C@H](Cc3nc4ccc(C(=O)NCc5cc(C)no5)cc4s3)C2)nc1
• InChI: InChI=1S/C26H32N4O2S3.C25H27N5O2S2.2C25H30N4O3S2.C25H30N4OS2/c1-33-21-15-27-24(28-16-21)12-17-3-4-18(11-17)13-25-30-22-6-5-19(14-23(22)34-25)26(31)29-20-7-9-35(2,32)10-8-20;1-15-7-19(32-30-15)12-28-25(31)18-5-6-21-22(11-18)34-24(29-21)10-17-4-3-16(8-17)9-23-26-13-20(33-2)14-27-23;2*1-33-20-12-26-23(27-13-20)9-16-2-3-17(8-16)10-24-28-21-5-4-18(11-22(21)34-24)25(31)29-6-7-32-19(14-29)15-30;1-31-20-14-26-23(27-15-20)11-16-6-7-17(10-16)12-24-29-21-9-8-18(13-22(21)32-24)25(30)28-19-4-2-3-5-19/h5-6,14-18,20H,2-4,7-13H2,1H3,(H,29,31);5-7,11,13-14,16-17H,3-4,8-10,12H2,1-2H3,(H,28,31);2*4-5,11-13,16-17,19,30H,2-3,6-10,14-15H2,1H3;8-9,13-17,19H,2-7,10-12H2,1H3,(H,28,30)/t17-,18-,20?,35?;16-,17-;16-,17-,19+;16-,17-,19-;16-,17-/m00000/s1
• InChIKey: GTQZZQDAHSQUFV-MXYNHMMMSA-N
• XLogP: 23.22
• TPSA: 423.29 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 37
• Rotatable Bonds: 36
• Heavy Atoms: 169
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2486.45
LogP ≤ 5	23.22
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	37

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

The IUPAC name of N-cyclopentyl-2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazole-6-carboxamide;[(2R)-2-(hydroxymethyl)morpholin-4-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone;[(2S)-2-(hydroxymethyl)morpholin-4-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone;N-(1-methylidene-1-oxothian-4-yl)-2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazole-6-carboxamide;N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazole-6-carboxamide (CID 164990403) is N-cyclopentyl-2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazole-6-carboxamide;[(2R)-2-(hydroxymethyl)morpholin-4-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone;[(2S)-2-(hydroxymethyl)morpholin-4-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone;N-(1-methylidene-1-oxothian-4-yl)-2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazole-6-carboxamide;N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazole-6-carboxamide.

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

The canonical SMILES for N-cyclopentyl-2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazole-6-carboxamide;[(2R)-2-(hydroxymethyl)morpholin-4-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone;[(2S)-2-(hydroxymethyl)morpholin-4-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone;N-(1-methylidene-1-oxothian-4-yl)-2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazole-6-carboxamide;N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazole-6-carboxamide is C=S1(=O)CCC(NC(=O)c2ccc3nc(C[C@H]4CC[C@H](Cc5ncc(SC)cn5)C4)sc3c2)CC1.CSc1cnc(C[C@H]2CC[C@H](Cc3nc4ccc(C(=O)N5CCO[C@@H](CO)C5)cc4s3)C2)nc1.CSc1cnc(C[C@H]2CC[C@H](Cc3nc4ccc(C(=O)N5CCO[C@H](CO)C5)cc4s3)C2)nc1.CSc1cnc(C[C@H]2CC[C@H](Cc3nc4ccc(C(=O)NC5CCCC5)cc4s3)C2)nc1.CSc1cnc(C[C@H]2CC[C@H](Cc3nc4ccc(C(=O)NCc5cc(C)no5)cc4s3)C2)nc1.

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

The InChIKey is GTQZZQDAHSQUFV-MXYNHMMMSA-N. The full InChI is InChI=1S/C26H32N4O2S3.C25H27N5O2S2.2C25H30N4O3S2.C25H30N4OS2/c1-33-21-15-27-24(28-16-21)12-17-3-4-18(11-17)13-25-30-22-6-5-19(14-23(22)34-25)26(31)29-20-7-9-35(2,32)10-8-20;1-15-7-19(32-30-15)12-28-25(31)18-5-6-21-22(11-18)34-24(29-21)10-17-4-3-16(8-17)9-23-26-13-20(33-2)14-27-23;2*1-33-20-12-26-23(27-13-20)9-16-2-3-17(8-16)10-24-28-21-5-4-18(11-22(21)34-24)25(31)29-6-7-32-19(14-29)15-30;1-31-20-14-26-23(27-15-20)11-16-6-7-17(10-16)12-24-29-21-9-8-18(13-22(21)32-24)25(30)28-19-4-2-3-5-19/h5-6,14-18,20H,2-4,7-13H2,1H3,(H,29,31);5-7,11,13-14,16-17H,3-4,8-10,12H2,1-2H3,(H,28,31);2*4-5,11-13,16-17,19,30H,2-3,6-10,14-15H2,1H3;8-9,13-17,19H,2-7,10-12H2,1H3,(H,28,30)/t17-,18-,20?,35?;16-,17-;16-,17-,19+;16-,17-,19-;16-,17-/m00000/s1.

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

N-cyclopentyl-2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazole-6-carboxamide;[(2R)-2-(hydroxymethyl)morpholin-4-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone;[(2S)-2-(hydroxymethyl)morpholin-4-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone;N-(1-methylidene-1-oxothian-4-yl)-2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazole-6-carboxamide;N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazole-6-carboxamide has a molecular weight of 2486.45 g/mol, XLogP of 23.22, 36 rotatable bonds, 5 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopentyl-2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazole-6-carboxamide;[(2R)-2-(hydroxymethyl)morpholin-4-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone;[(2S)-2-(hydroxymethyl)morpholin-4-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone;N-(1-methylidene-1-oxothian-4-yl)-2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazole-6-carboxamide;N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 164990403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).