N-[2-methoxy-4-[8-(2-pyrrolidin-1-ylethyl)-6,7-dihydro-5H-thieno[2,3-b][1,4]diazepine-4-carbonyl]phenyl]-2-phenylbenzamide

C34H36N4O3S — CID 139709991

IUPACN-[2-methoxy-4-[8-(2-pyrrolidin-1-ylethyl)-6,7-dihydro-5H-thieno[2,3-b][1,4]diazepine-4-carbonyl]phenyl]-2-phenylbenzamide
SMILESCOc1cc(C(=O)N2CCCN(CCN3CCCC3)c3sccc32)ccc1NC(=O)c1ccccc1-c1ccccc1
InChIInChI=1S/C34H36N4O3S/c1-41-31-24-26(14-15-29(31)35-32(39)28-13-6-5-12-27(28)25-10-3-2-4-11-25)33(40)38-20-9-19-37(34-30(38)16-23-42-34)22-21-36-17-7-8-18-36/h2-6,10-16,23-24H,7-9,17-22H2,1H3,(H,35,39)
InChIKeyQJTARNOUTXVSCR-UHFFFAOYSA-N
MW580.75 g/mol
LogP6.63
Rot. Bonds8

About N-[2-methoxy-4-[8-(2-pyrrolidin-1-ylethyl)-6,7-dihydro-5H-thieno[2,3-b][1,4]diazepine-4-carbonyl]phenyl]-2-phenylbenzamide

N-[2-methoxy-4-[8-(2-pyrrolidin-1-ylethyl)-6,7-dihydro-5H-thieno[2,3-b][1,4]diazepine-4-carbonyl]phenyl]-2-phenylbenzamide (PubChem CID 139709991) has the molecular formula C34H36N4O3S and a molecular weight of 580.75 g/mol. Its IUPAC name is N-[2-methoxy-4-[8-(2-pyrrolidin-1-ylethyl)-6,7-dihydro-5H-thieno[2,3-b][1,4]diazepine-4-carbonyl]phenyl]-2-phenylbenzamide.

Molecular Properties

Compound NameN-[2-methoxy-4-[8-(2-pyrrolidin-1-ylethyl)-6,7-dihydro-5H-thieno[2,3-b][1,4]diazepine-4-carbonyl]phenyl]-2-phenylbenzamide
PubChem CID139709991
Molecular FormulaC34H36N4O3S
Molecular Weight580.75 g/mol
Exact Mass580.25
IUPAC NameN-[2-methoxy-4-[8-(2-pyrrolidin-1-ylethyl)-6,7-dihydro-5H-thieno[2,3-b][1,4]diazepine-4-carbonyl]phenyl]-2-phenylbenzamide
SMILESCOc1cc(C(=O)N2CCCN(CCN3CCCC3)c3sccc32)ccc1NC(=O)c1ccccc1-c1ccccc1
InChIInChI=1S/C34H36N4O3S/c1-41-31-24-26(14-15-29(31)35-32(39)28-13-6-5-12-27(28)25-10-3-2-4-11-25)33(40)38-20-9-19-37(34-30(38)16-23-42-34)22-21-36-17-7-8-18-36/h2-6,10-16,23-24H,7-9,17-22H2,1H3,(H,35,39)
InChIKeyQJTARNOUTXVSCR-UHFFFAOYSA-N
XLogP6.63
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.75
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]-2-phenylbenzamide
CID 139750478
N-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]butoxy]-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]-2-phenylbenzamide
CID 139750466
2-phenyl-N-[2-[2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethoxy]-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]benzamide
CID 139750505
N-[2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]ethoxy]-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]-2-phenylbenzamide
CID 139750462
N-[4-[1-[2-(4-methylpiperazin-1-yl)ethyl]-3,4-dihydro-2H-1,5-benzodiazepine-5-carbonyl]phenyl]-2-phenylbenzamide
CID 10698351
N-[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)-2-methoxyphenyl]-2-phenylbenzamide
CID 18917518
2-[1-[3-methoxy-4-[[2-(4-methylphenyl)benzoyl]amino]benzoyl]-7-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetic acid
CID 22071781
N-[2-methoxy-4-(2-oxo-3,4-dihydro-1H-1,5-benzodiazepine-5-carbonyl)phenyl]-2-(4-methylphenyl)benzamide
CID 22405207
N-[2-hydroxy-4-(5,6,7,8-tetrahydrofuro[3,2-b]azepine-4-carbonyl)phenyl]-2-phenylbenzamide
CID 139750485
N-[4-(7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-2-methoxyphenyl]-2-methylbenzamide;hydrochloride
CID 142634292
[7-chloro-1-[4-[(2-chlorobenzoyl)amino]-3-methoxybenzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl] 2-aminoacetate
CID 70064127
N-[4-[5-(dimethylamino)-7-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-2-methoxyphenyl]-2-methylbenzamide
CID 70064171

Frequently Asked Questions

What is the IUPAC name of N-[2-methoxy-4-[8-(2-pyrrolidin-1-ylethyl)-6,7-dihydro-5H-thieno[2,3-b][1,4]diazepine-4-carbonyl]phenyl]-2-phenylbenzamide?
The IUPAC name of N-[2-methoxy-4-[8-(2-pyrrolidin-1-ylethyl)-6,7-dihydro-5H-thieno[2,3-b][1,4]diazepine-4-carbonyl]phenyl]-2-phenylbenzamide (CID 139709991) is N-[2-methoxy-4-[8-(2-pyrrolidin-1-ylethyl)-6,7-dihydro-5H-thieno[2,3-b][1,4]diazepine-4-carbonyl]phenyl]-2-phenylbenzamide.
What is the SMILES notation for N-[2-methoxy-4-[8-(2-pyrrolidin-1-ylethyl)-6,7-dihydro-5H-thieno[2,3-b][1,4]diazepine-4-carbonyl]phenyl]-2-phenylbenzamide?
The canonical SMILES for N-[2-methoxy-4-[8-(2-pyrrolidin-1-ylethyl)-6,7-dihydro-5H-thieno[2,3-b][1,4]diazepine-4-carbonyl]phenyl]-2-phenylbenzamide is COc1cc(C(=O)N2CCCN(CCN3CCCC3)c3sccc32)ccc1NC(=O)c1ccccc1-c1ccccc1.
What is the InChIKey of N-[2-methoxy-4-[8-(2-pyrrolidin-1-ylethyl)-6,7-dihydro-5H-thieno[2,3-b][1,4]diazepine-4-carbonyl]phenyl]-2-phenylbenzamide?
The InChIKey is QJTARNOUTXVSCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N4O3S/c1-41-31-24-26(14-15-29(31)35-32(39)28-13-6-5-12-27(28)25-10-3-2-4-11-25)33(40)38-20-9-19-37(34-30(38)16-23-42-34)22-21-36-17-7-8-18-36/h2-6,10-16,23-24H,7-9,17-22H2,1H3,(H,35,39).
What are the key properties of N-[2-methoxy-4-[8-(2-pyrrolidin-1-ylethyl)-6,7-dihydro-5H-thieno[2,3-b][1,4]diazepine-4-carbonyl]phenyl]-2-phenylbenzamide?
N-[2-methoxy-4-[8-(2-pyrrolidin-1-ylethyl)-6,7-dihydro-5H-thieno[2,3-b][1,4]diazepine-4-carbonyl]phenyl]-2-phenylbenzamide has a molecular weight of 580.75 g/mol, XLogP of 6.63, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methoxy-4-[8-(2-pyrrolidin-1-ylethyl)-6,7-dihydro-5H-thieno[2,3-b][1,4]diazepine-4-carbonyl]phenyl]-2-phenylbenzamide is sourced from PubChem (CID 139709991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).