N-[[3-(4-tert-butylphenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-(6-morpholin-4-yl-3-pyridinyl)thiophene-2-carboxamide

C30H36N4O4S2 — CID 67303277

About N-[[3-(4-tert-butylphenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-(6-morpholin-4-yl-3-pyridinyl)thiophene-2-carboxamide

N-[[3-(4-tert-butylphenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-(6-morpholin-4-yl-3-pyridinyl)thiophene-2-carboxamide (PubChem CID 67303277) has the molecular formula C30H36N4O4S2 and a molecular weight of 580.78 g/mol. Its IUPAC name is N-[[3-(4-tert-butylphenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-(6-morpholin-4-yl-3-pyridinyl)thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[[3-(4-tert-butylphenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-(6-morpholin-4-yl-3-pyridinyl)thiophene-2-carboxamide
• PubChem CID: 67303277
• Molecular Formula: C30H36N4O4S2
• Molecular Weight: 580.78 g/mol
• Exact Mass: 580.22
• IUPAC Name: N-[[3-(4-tert-butylphenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-(6-morpholin-4-yl-3-pyridinyl)thiophene-2-carboxamide
• SMILES: CC(C)(C)c1ccc(S(=O)(=O)N2CC3C(CN(C(=O)c4cccs4)c4ccc(N5CCOCC5)nc4)C3C2)cc1
• InChI: InChI=1S/C30H36N4O4S2/c1-30(2,3)21-6-9-23(10-7-21)40(36,37)33-18-24-25(19-33)26(24)20-34(29(35)27-5-4-16-39-27)22-8-11-28(31-17-22)32-12-14-38-15-13-32/h4-11,16-17,24-26H,12-15,18-20H2,1-3H3
• InChIKey: SIOMMOADPROREX-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 83.05 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.78
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[[3-(4-tert-butylphenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-(6-morpholin-4-yl-3-pyridinyl)thiophene-2-carboxamide?

The IUPAC name of N-[[3-(4-tert-butylphenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-(6-morpholin-4-yl-3-pyridinyl)thiophene-2-carboxamide (CID 67303277) is N-[[3-(4-tert-butylphenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-(6-morpholin-4-yl-3-pyridinyl)thiophene-2-carboxamide.

What is the SMILES notation for N-[[3-(4-tert-butylphenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-(6-morpholin-4-yl-3-pyridinyl)thiophene-2-carboxamide?

The canonical SMILES for N-[[3-(4-tert-butylphenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-(6-morpholin-4-yl-3-pyridinyl)thiophene-2-carboxamide is CC(C)(C)c1ccc(S(=O)(=O)N2CC3C(CN(C(=O)c4cccs4)c4ccc(N5CCOCC5)nc4)C3C2)cc1.

What is the InChIKey of N-[[3-(4-tert-butylphenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-(6-morpholin-4-yl-3-pyridinyl)thiophene-2-carboxamide?

The InChIKey is SIOMMOADPROREX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O4S2/c1-30(2,3)21-6-9-23(10-7-21)40(36,37)33-18-24-25(19-33)26(24)20-34(29(35)27-5-4-16-39-27)22-8-11-28(31-17-22)32-12-14-38-15-13-32/h4-11,16-17,24-26H,12-15,18-20H2,1-3H3.

What are the key properties of N-[[3-(4-tert-butylphenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-(6-morpholin-4-yl-3-pyridinyl)thiophene-2-carboxamide?

N-[[3-(4-tert-butylphenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-(6-morpholin-4-yl-3-pyridinyl)thiophene-2-carboxamide has a molecular weight of 580.78 g/mol, XLogP of 4.49, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-(4-tert-butylphenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-(6-morpholin-4-yl-3-pyridinyl)thiophene-2-carboxamide is sourced from PubChem (CID 67303277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).