3-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide

C24H29ClN4OS — CID 55504345

IUPAC3-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide
SMILESN#Cc1c(NC(=O)CCN2CCCN(Cc3ccc(Cl)cc3)CC2)sc2c1CCCC2
InChIInChI=1S/C24H29ClN4OS/c25-19-8-6-18(7-9-19)17-29-12-3-11-28(14-15-29)13-10-23(30)27-24-21(16-26)20-4-1-2-5-22(20)31-24/h6-9H,1-5,10-15,17H2,(H,27,30)
InChIKeyCXWUCBWPMNCDOR-UHFFFAOYSA-N
MW457.04 g/mol
LogP4.69
Rot. Bonds6

About 3-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide

3-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide (PubChem CID 55504345) has the molecular formula C24H29ClN4OS and a molecular weight of 457.04 g/mol. Its IUPAC name is 3-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide.

Molecular Properties

Compound Name3-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide
PubChem CID55504345
Molecular FormulaC24H29ClN4OS
Molecular Weight457.04 g/mol
Exact Mass456.18
IUPAC Name3-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide
SMILESN#Cc1c(NC(=O)CCN2CCCN(Cc3ccc(Cl)cc3)CC2)sc2c1CCCC2
InChIInChI=1S/C24H29ClN4OS/c25-19-8-6-18(7-9-19)17-29-12-3-11-28(14-15-29)13-10-23(30)27-24-21(16-26)20-4-1-2-5-22(20)31-24/h6-9H,1-5,10-15,17H2,(H,27,30)
InChIKeyCXWUCBWPMNCDOR-UHFFFAOYSA-N
XLogP4.69
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.04
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propanamide
CID 112798733
2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)acetamide
CID 22195796
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]propanamide
CID 112826194
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]acetamide
CID 22195895
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(4-phenylpiperazin-1-yl)propanamide
CID 8688142
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]acetamide
CID 112801324
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-[4-(1,2-oxazol-3-ylmethyl)piperazin-1-yl]propanamide
CID 166233229
2-[4-(4-chlorophenyl)piperazin-1-yl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 22198448
3-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)propanamide
CID 24585966
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-[4-(4-fluorophenyl)piperazin-1-yl]propanamide
CID 8703871
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(4-ethylpiperazin-1-yl)propanamide;oxalic acid
CID 45042536
3-[4-(4-acetylphenyl)piperazin-1-yl]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)propanamide
CID 55354571

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide?
The IUPAC name of 3-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide (CID 55504345) is 3-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide.
What is the SMILES notation for 3-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide?
The canonical SMILES for 3-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide is N#Cc1c(NC(=O)CCN2CCCN(Cc3ccc(Cl)cc3)CC2)sc2c1CCCC2.
What is the InChIKey of 3-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide?
The InChIKey is CXWUCBWPMNCDOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN4OS/c25-19-8-6-18(7-9-19)17-29-12-3-11-28(14-15-29)13-10-23(30)27-24-21(16-26)20-4-1-2-5-22(20)31-24/h6-9H,1-5,10-15,17H2,(H,27,30).
What are the key properties of 3-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide?
3-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide has a molecular weight of 457.04 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide is sourced from PubChem (CID 55504345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).