2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide

C24H25N5OS — CID 56571081

IUPAC2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide
SMILESN#Cc1ccc(N2CCCN(CC(=O)NC(c3ccccc3)c3nccs3)CC2)cc1
InChIInChI=1S/C24H25N5OS/c25-17-19-7-9-21(10-8-19)29-13-4-12-28(14-15-29)18-22(30)27-23(24-26-11-16-31-24)20-5-2-1-3-6-20/h1-3,5-11,16,23H,4,12-15,18H2,(H,27,30)
InChIKeyONXAJMJCUXDLAS-UHFFFAOYSA-N
MW431.57 g/mol
LogP3.43
Rot. Bonds6

About 2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide

2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide (PubChem CID 56571081) has the molecular formula C24H25N5OS and a molecular weight of 431.57 g/mol. Its IUPAC name is 2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide
PubChem CID56571081
Molecular FormulaC24H25N5OS
Molecular Weight431.57 g/mol
Exact Mass431.18
IUPAC Name2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide
SMILESN#Cc1ccc(N2CCCN(CC(=O)NC(c3ccccc3)c3nccs3)CC2)cc1
InChIInChI=1S/C24H25N5OS/c25-17-19-7-9-21(10-8-19)29-13-4-12-28(14-15-29)18-22(30)27-23(24-26-11-16-31-24)20-5-2-1-3-6-20/h1-3,5-11,16,23H,4,12-15,18H2,(H,27,30)
InChIKeyONXAJMJCUXDLAS-UHFFFAOYSA-N
XLogP3.43
TPSA72.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.57
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide
CID 56540997
N-[phenyl(1,3-thiazol-2-yl)methyl]-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]acetamide
CID 56541220
2-(4-methoxypiperidin-1-yl)-N-[(S)-phenyl(1,3-thiazol-2-yl)methyl]acetamide
CID 95142220
2-(4-phenylmethoxypiperidin-1-yl)-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide
CID 56541033
N-[(1R)-2-methyl-1-phenylpropyl]-2-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]acetamide
CID 52763089
2-[4-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide
CID 56541158
2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-N-[(1-phenylcyclobutyl)methyl]acetamide
CID 55827578
N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-2-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]acetamide
CID 56684572
2-[(3S,4R)-3,4-dimethoxy-3-methylpiperidin-1-yl]-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide
CID 166324263
2-[4-(3,4-dichlorophenyl)piperazin-1-yl]-N-(1-phenylethyl)acetamide
CID 22198819
2-[2-(2-phenylethyl)pyrrolidin-1-yl]-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide
CID 56571018
2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-N-[2-(difluoromethylsulfonyl)phenyl]acetamide
CID 55850457

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide?
The IUPAC name of 2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide (CID 56571081) is 2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide.
What is the SMILES notation for 2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide?
The canonical SMILES for 2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide is N#Cc1ccc(N2CCCN(CC(=O)NC(c3ccccc3)c3nccs3)CC2)cc1.
What is the InChIKey of 2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide?
The InChIKey is ONXAJMJCUXDLAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5OS/c25-17-19-7-9-21(10-8-19)29-13-4-12-28(14-15-29)18-22(30)27-23(24-26-11-16-31-24)20-5-2-1-3-6-20/h1-3,5-11,16,23H,4,12-15,18H2,(H,27,30).
What are the key properties of 2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide?
2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide has a molecular weight of 431.57 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide is sourced from PubChem (CID 56571081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).