N-[5-(morpholin-4-ylmethyl)-1-[(4R)-1-prop-2-enoylazepan-4-yl]benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide

C29H32N6O4S — CID 139441044

About N-[5-(morpholin-4-ylmethyl)-1-[(4R)-1-prop-2-enoylazepan-4-yl]benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide

N-[5-(morpholin-4-ylmethyl)-1-[(4R)-1-prop-2-enoylazepan-4-yl]benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide (PubChem CID 139441044) has the molecular formula C29H32N6O4S and a molecular weight of 560.68 g/mol. Its IUPAC name is N-[5-(morpholin-4-ylmethyl)-1-[(4R)-1-prop-2-enoylazepan-4-yl]benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-(morpholin-4-ylmethyl)-1-[(4R)-1-prop-2-enoylazepan-4-yl]benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide
• PubChem CID: 139441044
• Molecular Formula: C29H32N6O4S
• Molecular Weight: 560.68 g/mol
• Exact Mass: 560.22
• IUPAC Name: N-[5-(morpholin-4-ylmethyl)-1-[(4R)-1-prop-2-enoylazepan-4-yl]benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide
• SMILES: C=CC(=O)N1CCC[C@@H](n2c(NC(=O)c3ccc(-c4cnco4)s3)nc3cc(CN4CCOCC4)ccc32)CC1
• InChI: InChI=1S/C29H32N6O4S/c1-2-27(36)34-10-3-4-21(9-11-34)35-23-6-5-20(18-33-12-14-38-15-13-33)16-22(23)31-29(35)32-28(37)26-8-7-25(40-26)24-17-30-19-39-24/h2,5-8,16-17,19,21H,1,3-4,9-15,18H2,(H,31,32,37)/t21-/m1/s1
• InChIKey: ASLPUPXELWJJLP-OAQYLSRUSA-N
• XLogP: 4.58
• TPSA: 105.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.68
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-(morpholin-4-ylmethyl)-1-[(4R)-1-prop-2-enoylazepan-4-yl]benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide?

The IUPAC name of N-[5-(morpholin-4-ylmethyl)-1-[(4R)-1-prop-2-enoylazepan-4-yl]benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide (CID 139441044) is N-[5-(morpholin-4-ylmethyl)-1-[(4R)-1-prop-2-enoylazepan-4-yl]benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide.

What is the SMILES notation for N-[5-(morpholin-4-ylmethyl)-1-[(4R)-1-prop-2-enoylazepan-4-yl]benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide?

The canonical SMILES for N-[5-(morpholin-4-ylmethyl)-1-[(4R)-1-prop-2-enoylazepan-4-yl]benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide is C=CC(=O)N1CCC[C@@H](n2c(NC(=O)c3ccc(-c4cnco4)s3)nc3cc(CN4CCOCC4)ccc32)CC1.

What is the InChIKey of N-[5-(morpholin-4-ylmethyl)-1-[(4R)-1-prop-2-enoylazepan-4-yl]benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide?

The InChIKey is ASLPUPXELWJJLP-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H32N6O4S/c1-2-27(36)34-10-3-4-21(9-11-34)35-23-6-5-20(18-33-12-14-38-15-13-33)16-22(23)31-29(35)32-28(37)26-8-7-25(40-26)24-17-30-19-39-24/h2,5-8,16-17,19,21H,1,3-4,9-15,18H2,(H,31,32,37)/t21-/m1/s1.

What are the key properties of N-[5-(morpholin-4-ylmethyl)-1-[(4R)-1-prop-2-enoylazepan-4-yl]benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide?

N-[5-(morpholin-4-ylmethyl)-1-[(4R)-1-prop-2-enoylazepan-4-yl]benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide has a molecular weight of 560.68 g/mol, XLogP of 4.58, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(morpholin-4-ylmethyl)-1-[(4R)-1-prop-2-enoylazepan-4-yl]benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide is sourced from PubChem (CID 139441044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).