N-[4-[2-(1H-benzimidazol-2-yl)-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-6-methoxy-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide

C40H36N6O4S — CID 121425604

IUPACN-[4-[2-(1H-benzimidazol-2-yl)-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-6-methoxy-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide
SMILESCOc1ccc(C(=O)Nc2ccc(C(=O)N3CCc4cc(-c5nc6ccccc6[nH]5)sc4-c4ccccc43)cc2)c(N2CC3(CCOCC3)C2)n1
InChIInChI=1S/C40H36N6O4S/c1-49-34-15-14-29(37(44-34)45-23-40(24-45)17-20-50-21-18-40)38(47)41-27-12-10-25(11-13-27)39(48)46-19-16-26-22-33(36-42-30-7-3-4-8-31(30)43-36)51-35(26)28-6-2-5-9-32(28)46/h2-15,22H,16-21,23-24H2,1H3,(H,41,47)(H,42,43)
InChIKeyOINITFVZCHIAFD-UHFFFAOYSA-N
MW696.83 g/mol
LogP7.43
Rot. Bonds6

About N-[4-[2-(1H-benzimidazol-2-yl)-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-6-methoxy-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide

N-[4-[2-(1H-benzimidazol-2-yl)-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-6-methoxy-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide (PubChem CID 121425604) has the molecular formula C40H36N6O4S and a molecular weight of 696.83 g/mol. Its IUPAC name is N-[4-[2-(1H-benzimidazol-2-yl)-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-6-methoxy-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[2-(1H-benzimidazol-2-yl)-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-6-methoxy-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide
PubChem CID121425604
Molecular FormulaC40H36N6O4S
Molecular Weight696.83 g/mol
Exact Mass696.25
IUPAC NameN-[4-[2-(1H-benzimidazol-2-yl)-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-6-methoxy-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide
SMILESCOc1ccc(C(=O)Nc2ccc(C(=O)N3CCc4cc(-c5nc6ccccc6[nH]5)sc4-c4ccccc43)cc2)c(N2CC3(CCOCC3)C2)n1
InChIInChI=1S/C40H36N6O4S/c1-49-34-15-14-29(37(44-34)45-23-40(24-45)17-20-50-21-18-40)38(47)41-27-12-10-25(11-13-27)39(48)46-19-16-26-22-33(36-42-30-7-3-4-8-31(30)43-36)51-35(26)28-6-2-5-9-32(28)46/h2-15,22H,16-21,23-24H2,1H3,(H,41,47)(H,42,43)
InChIKeyOINITFVZCHIAFD-UHFFFAOYSA-N
XLogP7.43
TPSA112.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.83
LogP ≤ 57.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[4-[2-(1H-benzimidazol-2-yl)-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-6-methoxy-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(1H-benzimidazol-2-yl)-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-6-methoxy-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide?
The IUPAC name of N-[4-[2-(1H-benzimidazol-2-yl)-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-6-methoxy-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide (CID 121425604) is N-[4-[2-(1H-benzimidazol-2-yl)-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-6-methoxy-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide.
What is the SMILES notation for N-[4-[2-(1H-benzimidazol-2-yl)-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-6-methoxy-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide?
The canonical SMILES for N-[4-[2-(1H-benzimidazol-2-yl)-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-6-methoxy-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide is COc1ccc(C(=O)Nc2ccc(C(=O)N3CCc4cc(-c5nc6ccccc6[nH]5)sc4-c4ccccc43)cc2)c(N2CC3(CCOCC3)C2)n1.
What is the InChIKey of N-[4-[2-(1H-benzimidazol-2-yl)-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-6-methoxy-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide?
The InChIKey is OINITFVZCHIAFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36N6O4S/c1-49-34-15-14-29(37(44-34)45-23-40(24-45)17-20-50-21-18-40)38(47)41-27-12-10-25(11-13-27)39(48)46-19-16-26-22-33(36-42-30-7-3-4-8-31(30)43-36)51-35(26)28-6-2-5-9-32(28)46/h2-15,22H,16-21,23-24H2,1H3,(H,41,47)(H,42,43).
What are the key properties of N-[4-[2-(1H-benzimidazol-2-yl)-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-6-methoxy-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide?
N-[4-[2-(1H-benzimidazol-2-yl)-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-6-methoxy-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide has a molecular weight of 696.83 g/mol, XLogP of 7.43, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(1H-benzimidazol-2-yl)-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-6-methoxy-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide is sourced from PubChem (CID 121425604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).