4-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-N-(2-phenylethyl)-1,4-diazepane-1-carboxamide;hydrochloride

C27H39ClN4O3S — CID 24736520

IUPAC4-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-N-(2-phenylethyl)-1,4-diazepane-1-carboxamide;hydrochloride
SMILESCS(=O)(=O)c1ccccc1CN1CCC(N2CCCN(C(=O)NCCc3ccccc3)CC2)CC1.Cl
InChIInChI=1S/C27H38N4O3S.ClH/c1-35(33,34)26-11-6-5-10-24(26)22-29-18-13-25(14-19-29)30-16-7-17-31(21-20-30)27(32)28-15-12-23-8-3-2-4-9-23;/h2-6,8-11,25H,7,12-22H2,1H3,(H,28,32);1H
InChIKeySVNUWLSAEQXMHJ-UHFFFAOYSA-N
MW535.15 g/mol
LogP3.44
Rot. Bonds7

About 4-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-N-(2-phenylethyl)-1,4-diazepane-1-carboxamide;hydrochloride

4-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-N-(2-phenylethyl)-1,4-diazepane-1-carboxamide;hydrochloride (PubChem CID 24736520) has the molecular formula C27H39ClN4O3S and a molecular weight of 535.15 g/mol. Its IUPAC name is 4-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-N-(2-phenylethyl)-1,4-diazepane-1-carboxamide;hydrochloride.

Molecular Properties

Compound Name4-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-N-(2-phenylethyl)-1,4-diazepane-1-carboxamide;hydrochloride
PubChem CID24736520
Molecular FormulaC27H39ClN4O3S
Molecular Weight535.15 g/mol
Exact Mass534.24
IUPAC Name4-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-N-(2-phenylethyl)-1,4-diazepane-1-carboxamide;hydrochloride
SMILESCS(=O)(=O)c1ccccc1CN1CCC(N2CCCN(C(=O)NCCc3ccccc3)CC2)CC1.Cl
InChIInChI=1S/C27H38N4O3S.ClH/c1-35(33,34)26-11-6-5-10-24(26)22-29-18-13-25(14-19-29)30-16-7-17-31(21-20-30)27(32)28-15-12-23-8-3-2-4-9-23;/h2-6,8-11,25H,7,12-22H2,1H3,(H,28,32);1H
InChIKeySVNUWLSAEQXMHJ-UHFFFAOYSA-N
XLogP3.44
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.15
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-N-(2-phenylethyl)-1,4-diazepane-1-carboxamide;hydrochloride with MolForge

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Related Compounds

1-[1-(3,3-Diphenyl-propyl)-piperidin-4-yl]-1-ethyl-3-(4-methanesulfonyl-benzyl)-urea
CID 44392176
1-(2-(2-(Methylsulfonyl)phenyl)-1-phenylethyl)piperazine
CID 44414684
N-[(4-methylsulfonylphenyl)methyl]-4-phenylpiperidine-1-carboxamide
CID 71892974
1-((1-(2-(Methylthio)benzyl)piperidin-4-yl)methyl)-3-phenethylurea
CID 49690871
Piperazine, 1-[3-[4-[ethyl[[[[4-(methylsulfonyl)phenyl]methyl]amino]carbonyl]amino]-1-piperidinyl]-1-phenylpropyl]-4-(ethylsulfonyl)-
CID 3011735
2-(4-Fluoro-2-methylsulfonylphenyl)piperazine-1-carboxamide
CID 142032544
N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-1-oxopropan-2-yl]piperazine-1-carboxamide
CID 134962597
N-(3-fluorophenyl)-4-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-1,4-diazepane-1-carboxamide
CID 24736519
1-[2-[4-(Benzenesulfonyl)piperazin-1-yl]ethyl]-1-[(4-fluorophenyl)methyl]-3-octylurea
CID 42724769
4-(2,2-difluoroethyl)-N-[1-(4-methylsulfonylphenyl)ethyl]piperazine-1-carboxamide
CID 49122258
4-ethylsulfonyl-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)piperazine-1-carboxamide
CID 49634283
1-Ethyl-1-[1-(4-fluorophenyl)ethyl]-3-[1-(4-methylsulfonylphenyl)ethyl]urea
CID 55922339

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-N-(2-phenylethyl)-1,4-diazepane-1-carboxamide;hydrochloride?
The IUPAC name of 4-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-N-(2-phenylethyl)-1,4-diazepane-1-carboxamide;hydrochloride (CID 24736520) is 4-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-N-(2-phenylethyl)-1,4-diazepane-1-carboxamide;hydrochloride.
What is the SMILES notation for 4-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-N-(2-phenylethyl)-1,4-diazepane-1-carboxamide;hydrochloride?
The canonical SMILES for 4-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-N-(2-phenylethyl)-1,4-diazepane-1-carboxamide;hydrochloride is CS(=O)(=O)c1ccccc1CN1CCC(N2CCCN(C(=O)NCCc3ccccc3)CC2)CC1.Cl.
What is the InChIKey of 4-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-N-(2-phenylethyl)-1,4-diazepane-1-carboxamide;hydrochloride?
The InChIKey is SVNUWLSAEQXMHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N4O3S.ClH/c1-35(33,34)26-11-6-5-10-24(26)22-29-18-13-25(14-19-29)30-16-7-17-31(21-20-30)27(32)28-15-12-23-8-3-2-4-9-23;/h2-6,8-11,25H,7,12-22H2,1H3,(H,28,32);1H.
What are the key properties of 4-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-N-(2-phenylethyl)-1,4-diazepane-1-carboxamide;hydrochloride?
4-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-N-(2-phenylethyl)-1,4-diazepane-1-carboxamide;hydrochloride has a molecular weight of 535.15 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-N-(2-phenylethyl)-1,4-diazepane-1-carboxamide;hydrochloride is sourced from PubChem (CID 24736520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).