N-(6-amino-5-ethyl-3-pyridinyl)-2-[(5S)-5-methyl-2-[2-(1-methylpyrrolidin-3-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide;2-[(5-ethyl-6-methyl-3-pyridinyl)amino]-2-oxoacetic acid;N-(5-ethyl-6-methyl-3-pyridinyl)-2-[(5S)-5-methyl-2-[2-(1-methylpyrrolidin-3-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide;2-(1-methylpyrrolidin-3-yl)-5-[(3S)-3-methyl-1,2,3,4-tetrahydropyridin-6-yl]-1,3-benzothiazole

C83H104N16O7S3 — CID 165102790

About N-(6-amino-5-ethyl-3-pyridinyl)-2-[(5S)-5-methyl-2-[2-(1-methylpyrrolidin-3-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide;2-[(5-ethyl-6-methyl-3-pyridinyl)amino]-2-oxoacetic acid;N-(5-ethyl-6-methyl-3-pyridinyl)-2-[(5S)-5-methyl-2-[2-(1-methylpyrrolidin-3-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide;2-(1-methylpyrrolidin-3-yl)-5-[(3S)-3-methyl-1,2,3,4-tetrahydropyridin-6-yl]-1,3-benzothiazole

N-(6-amino-5-ethyl-3-pyridinyl)-2-[(5S)-5-methyl-2-[2-(1-methylpyrrolidin-3-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide;2-[(5-ethyl-6-methyl-3-pyridinyl)amino]-2-oxoacetic acid;N-(5-ethyl-6-methyl-3-pyridinyl)-2-[(5S)-5-methyl-2-[2-(1-methylpyrrolidin-3-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide;2-(1-methylpyrrolidin-3-yl)-5-[(3S)-3-methyl-1,2,3,4-tetrahydropyridin-6-yl]-1,3-benzothiazole (PubChem CID 165102790) has the molecular formula C83H104N16O7S3 and a molecular weight of 1534.05 g/mol. Its IUPAC name is N-(6-amino-5-ethyl-3-pyridinyl)-2-[(5S)-5-methyl-2-[2-(1-methylpyrrolidin-3-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide;2-[(5-ethyl-6-methyl-3-pyridinyl)amino]-2-oxoacetic acid;N-(5-ethyl-6-methyl-3-pyridinyl)-2-[(5S)-5-methyl-2-[2-(1-methylpyrrolidin-3-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide;2-(1-methylpyrrolidin-3-yl)-5-[(3S)-3-methyl-1,2,3,4-tetrahydropyridin-6-yl]-1,3-benzothiazole.

Molecular Properties

• Compound Name: N-(6-amino-5-ethyl-3-pyridinyl)-2-[(5S)-5-methyl-2-[2-(1-methylpyrrolidin-3-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide;2-[(5-ethyl-6-methyl-3-pyridinyl)amino]-2-oxoacetic acid;N-(5-ethyl-6-methyl-3-pyridinyl)-2-[(5S)-5-methyl-2-[2-(1-methylpyrrolidin-3-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide;2-(1-methylpyrrolidin-3-yl)-5-[(3S)-3-methyl-1,2,3,4-tetrahydropyridin-6-yl]-1,3-benzothiazole
• PubChem CID: 165102790
• Molecular Formula: C83H104N16O7S3
• Molecular Weight: 1534.05 g/mol
• Exact Mass: 1532.74
• IUPAC Name: N-(6-amino-5-ethyl-3-pyridinyl)-2-[(5S)-5-methyl-2-[2-(1-methylpyrrolidin-3-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide;2-[(5-ethyl-6-methyl-3-pyridinyl)amino]-2-oxoacetic acid;N-(5-ethyl-6-methyl-3-pyridinyl)-2-[(5S)-5-methyl-2-[2-(1-methylpyrrolidin-3-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide;2-(1-methylpyrrolidin-3-yl)-5-[(3S)-3-methyl-1,2,3,4-tetrahydropyridin-6-yl]-1,3-benzothiazole
• SMILES: CCc1cc(NC(=O)C(=O)N2C[C@@H](C)CCC2c2ccc3sc(C4CCN(C)C4)nc3c2)cnc1C.CCc1cc(NC(=O)C(=O)N2C[C@@H](C)CCC2c2ccc3sc(C4CCN(C)C4)nc3c2)cnc1N.CCc1cc(NC(=O)C(=O)O)cnc1C.C[C@H]1CC=C(c2ccc3sc(C4CCN(C)C4)nc3c2)NC1
• InChI: InChI=1S/C28H35N5O2S.C27H34N6O2S.C18H23N3S.C10H12N2O3/c1-5-19-12-22(14-29-18(19)3)30-26(34)28(35)33-15-17(2)6-8-24(33)20-7-9-25-23(13-20)31-27(36-25)21-10-11-32(4)16-21;1-4-17-11-20(13-29-24(17)28)30-25(34)27(35)33-14-16(2)5-7-22(33)18-6-8-23-21(12-18)31-26(36-23)19-9-10-32(3)15-19;1-12-3-5-15(19-10-12)13-4-6-17-16(9-13)20-18(22-17)14-7-8-21(2)11-14;1-3-7-4-8(5-11-6(7)2)12-9(13)10(14)15/h7,9,12-14,17,21,24H,5-6,8,10-11,15-16H2,1-4H3,(H,30,34);6,8,11-13,16,19,22H,4-5,7,9-10,14-15H2,1-3H3,(H2,28,29)(H,30,34);4-6,9,12,14,19H,3,7-8,10-11H2,1-2H3;4-5H,3H2,1-2H3,(H,12,13)(H,14,15)/t17-,21?,24?;16-,19?,22?;12-,14?;/m000./s1
• InChIKey: YPTDDBDRZSXUQP-SJDUMFLJSA-N
• XLogP: 13.77
• TPSA: 290.33 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 12
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1534.05
LogP ≤ 5	13.77
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-5-ethyl-3-pyridinyl)-2-[(5S)-5-methyl-2-[2-(1-methylpyrrolidin-3-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide;2-[(5-ethyl-6-methyl-3-pyridinyl)amino]-2-oxoacetic acid;N-(5-ethyl-6-methyl-3-pyridinyl)-2-[(5S)-5-methyl-2-[2-(1-methylpyrrolidin-3-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide;2-(1-methylpyrrolidin-3-yl)-5-[(3S)-3-methyl-1,2,3,4-tetrahydropyridin-6-yl]-1,3-benzothiazole?

The IUPAC name of N-(6-amino-5-ethyl-3-pyridinyl)-2-[(5S)-5-methyl-2-[2-(1-methylpyrrolidin-3-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide;2-[(5-ethyl-6-methyl-3-pyridinyl)amino]-2-oxoacetic acid;N-(5-ethyl-6-methyl-3-pyridinyl)-2-[(5S)-5-methyl-2-[2-(1-methylpyrrolidin-3-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide;2-(1-methylpyrrolidin-3-yl)-5-[(3S)-3-methyl-1,2,3,4-tetrahydropyridin-6-yl]-1,3-benzothiazole (CID 165102790) is N-(6-amino-5-ethyl-3-pyridinyl)-2-[(5S)-5-methyl-2-[2-(1-methylpyrrolidin-3-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide;2-[(5-ethyl-6-methyl-3-pyridinyl)amino]-2-oxoacetic acid;N-(5-ethyl-6-methyl-3-pyridinyl)-2-[(5S)-5-methyl-2-[2-(1-methylpyrrolidin-3-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide;2-(1-methylpyrrolidin-3-yl)-5-[(3S)-3-methyl-1,2,3,4-tetrahydropyridin-6-yl]-1,3-benzothiazole.

What is the SMILES notation for N-(6-amino-5-ethyl-3-pyridinyl)-2-[(5S)-5-methyl-2-[2-(1-methylpyrrolidin-3-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide;2-[(5-ethyl-6-methyl-3-pyridinyl)amino]-2-oxoacetic acid;N-(5-ethyl-6-methyl-3-pyridinyl)-2-[(5S)-5-methyl-2-[2-(1-methylpyrrolidin-3-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide;2-(1-methylpyrrolidin-3-yl)-5-[(3S)-3-methyl-1,2,3,4-tetrahydropyridin-6-yl]-1,3-benzothiazole?

The canonical SMILES for N-(6-amino-5-ethyl-3-pyridinyl)-2-[(5S)-5-methyl-2-[2-(1-methylpyrrolidin-3-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide;2-[(5-ethyl-6-methyl-3-pyridinyl)amino]-2-oxoacetic acid;N-(5-ethyl-6-methyl-3-pyridinyl)-2-[(5S)-5-methyl-2-[2-(1-methylpyrrolidin-3-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide;2-(1-methylpyrrolidin-3-yl)-5-[(3S)-3-methyl-1,2,3,4-tetrahydropyridin-6-yl]-1,3-benzothiazole is CCc1cc(NC(=O)C(=O)N2C[C@@H](C)CCC2c2ccc3sc(C4CCN(C)C4)nc3c2)cnc1C.CCc1cc(NC(=O)C(=O)N2C[C@@H](C)CCC2c2ccc3sc(C4CCN(C)C4)nc3c2)cnc1N.CCc1cc(NC(=O)C(=O)O)cnc1C.C[C@H]1CC=C(c2ccc3sc(C4CCN(C)C4)nc3c2)NC1.

What is the InChIKey of N-(6-amino-5-ethyl-3-pyridinyl)-2-[(5S)-5-methyl-2-[2-(1-methylpyrrolidin-3-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide;2-[(5-ethyl-6-methyl-3-pyridinyl)amino]-2-oxoacetic acid;N-(5-ethyl-6-methyl-3-pyridinyl)-2-[(5S)-5-methyl-2-[2-(1-methylpyrrolidin-3-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide;2-(1-methylpyrrolidin-3-yl)-5-[(3S)-3-methyl-1,2,3,4-tetrahydropyridin-6-yl]-1,3-benzothiazole?

The InChIKey is YPTDDBDRZSXUQP-SJDUMFLJSA-N. The full InChI is InChI=1S/C28H35N5O2S.C27H34N6O2S.C18H23N3S.C10H12N2O3/c1-5-19-12-22(14-29-18(19)3)30-26(34)28(35)33-15-17(2)6-8-24(33)20-7-9-25-23(13-20)31-27(36-25)21-10-11-32(4)16-21;1-4-17-11-20(13-29-24(17)28)30-25(34)27(35)33-14-16(2)5-7-22(33)18-6-8-23-21(12-18)31-26(36-23)19-9-10-32(3)15-19;1-12-3-5-15(19-10-12)13-4-6-17-16(9-13)20-18(22-17)14-7-8-21(2)11-14;1-3-7-4-8(5-11-6(7)2)12-9(13)10(14)15/h7,9,12-14,17,21,24H,5-6,8,10-11,15-16H2,1-4H3,(H,30,34);6,8,11-13,16,19,22H,4-5,7,9-10,14-15H2,1-3H3,(H2,28,29)(H,30,34);4-6,9,12,14,19H,3,7-8,10-11H2,1-2H3;4-5H,3H2,1-2H3,(H,12,13)(H,14,15)/t17-,21?,24?;16-,19?,22?;12-,14?;/m000./s1.

What are the key properties of N-(6-amino-5-ethyl-3-pyridinyl)-2-[(5S)-5-methyl-2-[2-(1-methylpyrrolidin-3-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide;2-[(5-ethyl-6-methyl-3-pyridinyl)amino]-2-oxoacetic acid;N-(5-ethyl-6-methyl-3-pyridinyl)-2-[(5S)-5-methyl-2-[2-(1-methylpyrrolidin-3-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide;2-(1-methylpyrrolidin-3-yl)-5-[(3S)-3-methyl-1,2,3,4-tetrahydropyridin-6-yl]-1,3-benzothiazole?

N-(6-amino-5-ethyl-3-pyridinyl)-2-[(5S)-5-methyl-2-[2-(1-methylpyrrolidin-3-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide;2-[(5-ethyl-6-methyl-3-pyridinyl)amino]-2-oxoacetic acid;N-(5-ethyl-6-methyl-3-pyridinyl)-2-[(5S)-5-methyl-2-[2-(1-methylpyrrolidin-3-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide;2-(1-methylpyrrolidin-3-yl)-5-[(3S)-3-methyl-1,2,3,4-tetrahydropyridin-6-yl]-1,3-benzothiazole has a molecular weight of 1534.05 g/mol, XLogP of 13.77, 12 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-amino-5-ethyl-3-pyridinyl)-2-[(5S)-5-methyl-2-[2-(1-methylpyrrolidin-3-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide;2-[(5-ethyl-6-methyl-3-pyridinyl)amino]-2-oxoacetic acid;N-(5-ethyl-6-methyl-3-pyridinyl)-2-[(5S)-5-methyl-2-[2-(1-methylpyrrolidin-3-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide;2-(1-methylpyrrolidin-3-yl)-5-[(3S)-3-methyl-1,2,3,4-tetrahydropyridin-6-yl]-1,3-benzothiazole is sourced from PubChem (CID 165102790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).