N-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(2R,5S)-5-methyl-2-[2-(oxan-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide;N-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(5S)-5-methyl-2-[2-(oxan-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide;tert-butyl N-[3-cyclopropyl-5-[[2-[(5S)-5-methyl-2-[2-(oxan-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C94H115N15O13S3 — CID 164978328

About N-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(2R,5S)-5-methyl-2-[2-(oxan-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide;N-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(5S)-5-methyl-2-[2-(oxan-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide;tert-butyl N-[3-cyclopropyl-5-[[2-[(5S)-5-methyl-2-[2-(oxan-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

N-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(2R,5S)-5-methyl-2-[2-(oxan-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide;N-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(5S)-5-methyl-2-[2-(oxan-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide;tert-butyl N-[3-cyclopropyl-5-[[2-[(5S)-5-methyl-2-[2-(oxan-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 164978328) has the molecular formula C94H115N15O13S3 and a molecular weight of 1759.25 g/mol. Its IUPAC name is N-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(2R,5S)-5-methyl-2-[2-(oxan-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide;N-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(5S)-5-methyl-2-[2-(oxan-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide;tert-butyl N-[3-cyclopropyl-5-[[2-[(5S)-5-methyl-2-[2-(oxan-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

• Compound Name: N-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(2R,5S)-5-methyl-2-[2-(oxan-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide;N-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(5S)-5-methyl-2-[2-(oxan-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide;tert-butyl N-[3-cyclopropyl-5-[[2-[(5S)-5-methyl-2-[2-(oxan-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• PubChem CID: 164978328
• Molecular Formula: C94H115N15O13S3
• Molecular Weight: 1759.25 g/mol
• Exact Mass: 1757.80
• IUPAC Name: N-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(2R,5S)-5-methyl-2-[2-(oxan-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide;N-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(5S)-5-methyl-2-[2-(oxan-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide;tert-butyl N-[3-cyclopropyl-5-[[2-[(5S)-5-methyl-2-[2-(oxan-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• SMILES: C[C@H]1CCC(c2ccc3sc(C4CCOCC4)nc3c2)N(C(=O)C(=O)Nc2cnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c(C3CC3)c2)C1.C[C@H]1CCC(c2ccc3sc(C4CCOCC4)nc3c2)N(C(=O)C(=O)Nc2cnc(N)c(C3CC3)c2)C1.C[C@H]1CC[C@H](c2ccc3sc(C4CCOCC4)nc3c2)N(C(=O)C(=O)Nc2cnc(N)c(C3CC3)c2)C1
• InChI: InChI=1S/C38H49N5O7S.2C28H33N5O3S/c1-22-8-12-29(25-11-13-30-28(18-25)41-33(51-30)24-14-16-48-17-15-24)42(21-22)34(45)32(44)40-26-19-27(23-9-10-23)31(39-20-26)43(35(46)49-37(2,3)4)36(47)50-38(5,6)7;2*1-16-2-6-23(19-5-7-24-22(12-19)32-27(37-24)18-8-10-36-11-9-18)33(15-16)28(35)26(34)31-20-13-21(17-3-4-17)25(29)30-14-20/h11,13,18-20,22-24,29H,8-10,12,14-17,21H2,1-7H3,(H,40,44);2*5,7,12-14,16-18,23H,2-4,6,8-11,15H2,1H3,(H2,29,30)(H,31,34)/t22-,29?;16-,23?;16-,23+/m000/s1
• InChIKey: FCNNOOWEOKUTMU-DIWRFARBSA-N
• XLogP: 18.04
• TPSA: 361.14 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 24
• Rotatable Bonds: 13
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1759.25
LogP ≤ 5	18.04
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	24

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,5S)-5-methyl-2-[2-(oxan-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide;N-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(5S)-5-methyl-2-[2-(oxan-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide;tert-butyl N-[3-cyclopropyl-5-[[2-[(5S)-5-methyl-2-[2-(oxan-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The IUPAC name of N-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(2R,5S)-5-methyl-2-[2-(oxan-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide;N-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(5S)-5-methyl-2-[2-(oxan-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide;tert-butyl N-[3-cyclopropyl-5-[[2-[(5S)-5-methyl-2-[2-(oxan-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 164978328) is N-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(2R,5S)-5-methyl-2-[2-(oxan-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide;N-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(5S)-5-methyl-2-[2-(oxan-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide;tert-butyl N-[3-cyclopropyl-5-[[2-[(5S)-5-methyl-2-[2-(oxan-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

What is the SMILES notation for N-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(2R,5S)-5-methyl-2-[2-(oxan-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide;N-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(5S)-5-methyl-2-[2-(oxan-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide;tert-butyl N-[3-cyclopropyl-5-[[2-[(5S)-5-methyl-2-[2-(oxan-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The canonical SMILES for N-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(2R,5S)-5-methyl-2-[2-(oxan-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide;N-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(5S)-5-methyl-2-[2-(oxan-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide;tert-butyl N-[3-cyclopropyl-5-[[2-[(5S)-5-methyl-2-[2-(oxan-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is C[C@H]1CCC(c2ccc3sc(C4CCOCC4)nc3c2)N(C(=O)C(=O)Nc2cnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c(C3CC3)c2)C1.C[C@H]1CCC(c2ccc3sc(C4CCOCC4)nc3c2)N(C(=O)C(=O)Nc2cnc(N)c(C3CC3)c2)C1.C[C@H]1CC[C@H](c2ccc3sc(C4CCOCC4)nc3c2)N(C(=O)C(=O)Nc2cnc(N)c(C3CC3)c2)C1.

What is the InChIKey of N-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(2R,5S)-5-methyl-2-[2-(oxan-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide;N-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(5S)-5-methyl-2-[2-(oxan-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide;tert-butyl N-[3-cyclopropyl-5-[[2-[(5S)-5-methyl-2-[2-(oxan-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The InChIKey is FCNNOOWEOKUTMU-DIWRFARBSA-N. The full InChI is InChI=1S/C38H49N5O7S.2C28H33N5O3S/c1-22-8-12-29(25-11-13-30-28(18-25)41-33(51-30)24-14-16-48-17-15-24)42(21-22)34(45)32(44)40-26-19-27(23-9-10-23)31(39-20-26)43(35(46)49-37(2,3)4)36(47)50-38(5,6)7;2*1-16-2-6-23(19-5-7-24-22(12-19)32-27(37-24)18-8-10-36-11-9-18)33(15-16)28(35)26(34)31-20-13-21(17-3-4-17)25(29)30-14-20/h11,13,18-20,22-24,29H,8-10,12,14-17,21H2,1-7H3,(H,40,44);2*5,7,12-14,16-18,23H,2-4,6,8-11,15H2,1H3,(H2,29,30)(H,31,34)/t22-,29?;16-,23?;16-,23+/m000/s1.

What are the key properties of N-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(2R,5S)-5-methyl-2-[2-(oxan-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide;N-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(5S)-5-methyl-2-[2-(oxan-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide;tert-butyl N-[3-cyclopropyl-5-[[2-[(5S)-5-methyl-2-[2-(oxan-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

N-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(2R,5S)-5-methyl-2-[2-(oxan-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide;N-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(5S)-5-methyl-2-[2-(oxan-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide;tert-butyl N-[3-cyclopropyl-5-[[2-[(5S)-5-methyl-2-[2-(oxan-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 1759.25 g/mol, XLogP of 18.04, 13 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(2R,5S)-5-methyl-2-[2-(oxan-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide;N-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(5S)-5-methyl-2-[2-(oxan-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide;tert-butyl N-[3-cyclopropyl-5-[[2-[(5S)-5-methyl-2-[2-(oxan-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 164978328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).