N-[[3-(4-tert-butylbenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-methyl-N-(6-morpholin-4-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide

C31H37N5O3S — CID 90888101

About N-[[3-(4-tert-butylbenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-methyl-N-(6-morpholin-4-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide

N-[[3-(4-tert-butylbenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-methyl-N-(6-morpholin-4-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide (PubChem CID 90888101) has the molecular formula C31H37N5O3S and a molecular weight of 559.74 g/mol. Its IUPAC name is N-[[3-(4-tert-butylbenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-methyl-N-(6-morpholin-4-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[[3-(4-tert-butylbenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-methyl-N-(6-morpholin-4-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
• PubChem CID: 90888101
• Molecular Formula: C31H37N5O3S
• Molecular Weight: 559.74 g/mol
• Exact Mass: 559.26
• IUPAC Name: N-[[3-(4-tert-butylbenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-methyl-N-(6-morpholin-4-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
• SMILES: Cc1nc(C(=O)N(CC2C3CN(C(=O)c4ccc(C(C)(C)C)cc4)CC32)c2ccc(N3CCOCC3)nc2)cs1
• InChI: InChI=1S/C31H37N5O3S/c1-20-33-27(19-40-20)30(38)36(23-9-10-28(32-15-23)34-11-13-39-14-12-34)18-26-24-16-35(17-25(24)26)29(37)21-5-7-22(8-6-21)31(2,3)4/h5-10,15,19,24-26H,11-14,16-18H2,1-4H3
• InChIKey: APVRSQOQSOHXPY-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 78.87 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.74
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[[3-(4-tert-butylbenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-methyl-N-(6-morpholin-4-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?

The IUPAC name of N-[[3-(4-tert-butylbenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-methyl-N-(6-morpholin-4-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide (CID 90888101) is N-[[3-(4-tert-butylbenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-methyl-N-(6-morpholin-4-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide.

What is the SMILES notation for N-[[3-(4-tert-butylbenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-methyl-N-(6-morpholin-4-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?

The canonical SMILES for N-[[3-(4-tert-butylbenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-methyl-N-(6-morpholin-4-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide is Cc1nc(C(=O)N(CC2C3CN(C(=O)c4ccc(C(C)(C)C)cc4)CC32)c2ccc(N3CCOCC3)nc2)cs1.

What is the InChIKey of N-[[3-(4-tert-butylbenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-methyl-N-(6-morpholin-4-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?

The InChIKey is APVRSQOQSOHXPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N5O3S/c1-20-33-27(19-40-20)30(38)36(23-9-10-28(32-15-23)34-11-13-39-14-12-34)18-26-24-16-35(17-25(24)26)29(37)21-5-7-22(8-6-21)31(2,3)4/h5-10,15,19,24-26H,11-14,16-18H2,1-4H3.

What are the key properties of N-[[3-(4-tert-butylbenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-methyl-N-(6-morpholin-4-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?

N-[[3-(4-tert-butylbenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-methyl-N-(6-morpholin-4-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide has a molecular weight of 559.74 g/mol, XLogP of 4.65, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-(4-tert-butylbenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-methyl-N-(6-morpholin-4-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 90888101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).