N-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(2R,5R)-2-(1,3-benzothiazol-5-yl)-4,4-difluoro-5-methylpiperidin-1-yl]-2-oxoacetamide;N-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(2S,5S)-2-(1,3-benzothiazol-5-yl)-4,4-difluoro-5-methylpiperidin-1-yl]-2-oxoacetamide;tert-butyl 2-[5-[[2-[(2R,5R)-2-(1,3-benzothiazol-5-yl)-4,4-difluoro-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-cyclopropyl-2-pyridinyl]acetate

C75H78F6N14O8S3 — CID 165099925

About N-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(2R,5R)-2-(1,3-benzothiazol-5-yl)-4,4-difluoro-5-methylpiperidin-1-yl]-2-oxoacetamide;N-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(2S,5S)-2-(1,3-benzothiazol-5-yl)-4,4-difluoro-5-methylpiperidin-1-yl]-2-oxoacetamide;tert-butyl 2-[5-[[2-[(2R,5R)-2-(1,3-benzothiazol-5-yl)-4,4-difluoro-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-cyclopropyl-2-pyridinyl]acetate

N-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(2R,5R)-2-(1,3-benzothiazol-5-yl)-4,4-difluoro-5-methylpiperidin-1-yl]-2-oxoacetamide;N-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(2S,5S)-2-(1,3-benzothiazol-5-yl)-4,4-difluoro-5-methylpiperidin-1-yl]-2-oxoacetamide;tert-butyl 2-[5-[[2-[(2R,5R)-2-(1,3-benzothiazol-5-yl)-4,4-difluoro-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-cyclopropyl-2-pyridinyl]acetate (PubChem CID 165099925) has the molecular formula C75H78F6N14O8S3 and a molecular weight of 1513.73 g/mol. Its IUPAC name is N-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(2R,5R)-2-(1,3-benzothiazol-5-yl)-4,4-difluoro-5-methylpiperidin-1-yl]-2-oxoacetamide;N-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(2S,5S)-2-(1,3-benzothiazol-5-yl)-4,4-difluoro-5-methylpiperidin-1-yl]-2-oxoacetamide;tert-butyl 2-[5-[[2-[(2R,5R)-2-(1,3-benzothiazol-5-yl)-4,4-difluoro-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-cyclopropyl-2-pyridinyl]acetate.

Molecular Properties

• Compound Name: N-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(2R,5R)-2-(1,3-benzothiazol-5-yl)-4,4-difluoro-5-methylpiperidin-1-yl]-2-oxoacetamide;N-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(2S,5S)-2-(1,3-benzothiazol-5-yl)-4,4-difluoro-5-methylpiperidin-1-yl]-2-oxoacetamide;tert-butyl 2-[5-[[2-[(2R,5R)-2-(1,3-benzothiazol-5-yl)-4,4-difluoro-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-cyclopropyl-2-pyridinyl]acetate
• PubChem CID: 165099925
• Molecular Formula: C75H78F6N14O8S3
• Molecular Weight: 1513.73 g/mol
• Exact Mass: 1512.52
• IUPAC Name: N-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(2R,5R)-2-(1,3-benzothiazol-5-yl)-4,4-difluoro-5-methylpiperidin-1-yl]-2-oxoacetamide;N-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(2S,5S)-2-(1,3-benzothiazol-5-yl)-4,4-difluoro-5-methylpiperidin-1-yl]-2-oxoacetamide;tert-butyl 2-[5-[[2-[(2R,5R)-2-(1,3-benzothiazol-5-yl)-4,4-difluoro-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-cyclopropyl-2-pyridinyl]acetate
• SMILES: C[C@@H]1CN(C(=O)C(=O)Nc2cnc(CC(=O)OC(C)(C)C)c(C3CC3)c2)[C@@H](c2ccc3scnc3c2)CC1(F)F.C[C@@H]1CN(C(=O)C(=O)Nc2cnc(N)c(C3CC3)c2)[C@@H](c2ccc3scnc3c2)CC1(F)F.C[C@H]1CN(C(=O)C(=O)Nc2cnc(N)c(C3CC3)c2)[C@H](c2ccc3scnc3c2)CC1(F)F
• InChI: InChI=1S/C29H32F2N4O4S.2C23H23F2N5O2S/c1-16-14-35(23(12-29(16,30)31)18-7-8-24-22(9-18)33-15-40-24)27(38)26(37)34-19-10-20(17-5-6-17)21(32-13-19)11-25(36)39-28(2,3)4;2*1-12-10-30(18(8-23(12,24)25)14-4-5-19-17(6-14)28-11-33-19)22(32)21(31)29-15-7-16(13-2-3-13)20(26)27-9-15/h7-10,13,15-17,23H,5-6,11-12,14H2,1-4H3,(H,34,37);2*4-7,9,11-13,18H,2-3,8,10H2,1H3,(H2,26,27)(H,29,31)/t16-,23-;2*12-,18-/m110/s1
• InChIKey: YDQVVUVRTXFQHH-DVDFUPRZSA-N
• XLogP: 14.31
• TPSA: 303.91 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 11
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1513.73
LogP ≤ 5	14.31
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

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-cyclopropyl-3-pyridinyl)-2-[(2R,5R)-2-(1,3-benzothiazol-5-yl)-4,4-difluoro-5-methylpiperidin-1-yl]-2-oxoacetamide;N-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(2S,5S)-2-(1,3-benzothiazol-5-yl)-4,4-difluoro-5-methylpiperidin-1-yl]-2-oxoacetamide;tert-butyl 2-[5-[[2-[(2R,5R)-2-(1,3-benzothiazol-5-yl)-4,4-difluoro-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-cyclopropyl-2-pyridinyl]acetate?

The IUPAC name of N-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(2R,5R)-2-(1,3-benzothiazol-5-yl)-4,4-difluoro-5-methylpiperidin-1-yl]-2-oxoacetamide;N-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(2S,5S)-2-(1,3-benzothiazol-5-yl)-4,4-difluoro-5-methylpiperidin-1-yl]-2-oxoacetamide;tert-butyl 2-[5-[[2-[(2R,5R)-2-(1,3-benzothiazol-5-yl)-4,4-difluoro-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-cyclopropyl-2-pyridinyl]acetate (CID 165099925) is N-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(2R,5R)-2-(1,3-benzothiazol-5-yl)-4,4-difluoro-5-methylpiperidin-1-yl]-2-oxoacetamide;N-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(2S,5S)-2-(1,3-benzothiazol-5-yl)-4,4-difluoro-5-methylpiperidin-1-yl]-2-oxoacetamide;tert-butyl 2-[5-[[2-[(2R,5R)-2-(1,3-benzothiazol-5-yl)-4,4-difluoro-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-cyclopropyl-2-pyridinyl]acetate.

What is the SMILES notation for N-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(2R,5R)-2-(1,3-benzothiazol-5-yl)-4,4-difluoro-5-methylpiperidin-1-yl]-2-oxoacetamide;N-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(2S,5S)-2-(1,3-benzothiazol-5-yl)-4,4-difluoro-5-methylpiperidin-1-yl]-2-oxoacetamide;tert-butyl 2-[5-[[2-[(2R,5R)-2-(1,3-benzothiazol-5-yl)-4,4-difluoro-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-cyclopropyl-2-pyridinyl]acetate?

The canonical SMILES for N-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(2R,5R)-2-(1,3-benzothiazol-5-yl)-4,4-difluoro-5-methylpiperidin-1-yl]-2-oxoacetamide;N-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(2S,5S)-2-(1,3-benzothiazol-5-yl)-4,4-difluoro-5-methylpiperidin-1-yl]-2-oxoacetamide;tert-butyl 2-[5-[[2-[(2R,5R)-2-(1,3-benzothiazol-5-yl)-4,4-difluoro-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-cyclopropyl-2-pyridinyl]acetate is C[C@@H]1CN(C(=O)C(=O)Nc2cnc(CC(=O)OC(C)(C)C)c(C3CC3)c2)[C@@H](c2ccc3scnc3c2)CC1(F)F.C[C@@H]1CN(C(=O)C(=O)Nc2cnc(N)c(C3CC3)c2)[C@@H](c2ccc3scnc3c2)CC1(F)F.C[C@H]1CN(C(=O)C(=O)Nc2cnc(N)c(C3CC3)c2)[C@H](c2ccc3scnc3c2)CC1(F)F.

What is the InChIKey of N-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(2R,5R)-2-(1,3-benzothiazol-5-yl)-4,4-difluoro-5-methylpiperidin-1-yl]-2-oxoacetamide;N-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(2S,5S)-2-(1,3-benzothiazol-5-yl)-4,4-difluoro-5-methylpiperidin-1-yl]-2-oxoacetamide;tert-butyl 2-[5-[[2-[(2R,5R)-2-(1,3-benzothiazol-5-yl)-4,4-difluoro-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-cyclopropyl-2-pyridinyl]acetate?

The InChIKey is YDQVVUVRTXFQHH-DVDFUPRZSA-N. The full InChI is InChI=1S/C29H32F2N4O4S.2C23H23F2N5O2S/c1-16-14-35(23(12-29(16,30)31)18-7-8-24-22(9-18)33-15-40-24)27(38)26(37)34-19-10-20(17-5-6-17)21(32-13-19)11-25(36)39-28(2,3)4;2*1-12-10-30(18(8-23(12,24)25)14-4-5-19-17(6-14)28-11-33-19)22(32)21(31)29-15-7-16(13-2-3-13)20(26)27-9-15/h7-10,13,15-17,23H,5-6,11-12,14H2,1-4H3,(H,34,37);2*4-7,9,11-13,18H,2-3,8,10H2,1H3,(H2,26,27)(H,29,31)/t16-,23-;2*12-,18-/m110/s1.

What are the key properties of N-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(2R,5R)-2-(1,3-benzothiazol-5-yl)-4,4-difluoro-5-methylpiperidin-1-yl]-2-oxoacetamide;N-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(2S,5S)-2-(1,3-benzothiazol-5-yl)-4,4-difluoro-5-methylpiperidin-1-yl]-2-oxoacetamide;tert-butyl 2-[5-[[2-[(2R,5R)-2-(1,3-benzothiazol-5-yl)-4,4-difluoro-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-cyclopropyl-2-pyridinyl]acetate?

N-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(2R,5R)-2-(1,3-benzothiazol-5-yl)-4,4-difluoro-5-methylpiperidin-1-yl]-2-oxoacetamide;N-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(2S,5S)-2-(1,3-benzothiazol-5-yl)-4,4-difluoro-5-methylpiperidin-1-yl]-2-oxoacetamide;tert-butyl 2-[5-[[2-[(2R,5R)-2-(1,3-benzothiazol-5-yl)-4,4-difluoro-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-cyclopropyl-2-pyridinyl]acetate has a molecular weight of 1513.73 g/mol, XLogP of 14.31, 11 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(2R,5R)-2-(1,3-benzothiazol-5-yl)-4,4-difluoro-5-methylpiperidin-1-yl]-2-oxoacetamide;N-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(2S,5S)-2-(1,3-benzothiazol-5-yl)-4,4-difluoro-5-methylpiperidin-1-yl]-2-oxoacetamide;tert-butyl 2-[5-[[2-[(2R,5R)-2-(1,3-benzothiazol-5-yl)-4,4-difluoro-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-cyclopropyl-2-pyridinyl]acetate is sourced from PubChem (CID 165099925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).