1-ethyl-N-(4-methylsulfanylphenyl)-4-phenylazepane-4-carboxamide

C22H28N2OS — CID 53165493

IUPAC1-ethyl-N-(4-methylsulfanylphenyl)-4-phenylazepane-4-carboxamide
SMILESCCN1CCCC(C(=O)Nc2ccc(SC)cc2)(c2ccccc2)CC1
InChIInChI=1S/C22H28N2OS/c1-3-24-16-7-14-22(15-17-24,18-8-5-4-6-9-18)21(25)23-19-10-12-20(26-2)13-11-19/h4-6,8-13H,3,7,14-17H2,1-2H3,(H,23,25)
InChIKeyRZUAIYCCNXHRIQ-UHFFFAOYSA-N
MW368.55 g/mol
LogP4.79
Rot. Bonds5

About 1-ethyl-N-(4-methylsulfanylphenyl)-4-phenylazepane-4-carboxamide

1-ethyl-N-(4-methylsulfanylphenyl)-4-phenylazepane-4-carboxamide (PubChem CID 53165493) has the molecular formula C22H28N2OS and a molecular weight of 368.55 g/mol. Its IUPAC name is 1-ethyl-N-(4-methylsulfanylphenyl)-4-phenylazepane-4-carboxamide.

Molecular Properties

Compound Name1-ethyl-N-(4-methylsulfanylphenyl)-4-phenylazepane-4-carboxamide
PubChem CID53165493
Molecular FormulaC22H28N2OS
Molecular Weight368.55 g/mol
Exact Mass368.19
IUPAC Name1-ethyl-N-(4-methylsulfanylphenyl)-4-phenylazepane-4-carboxamide
SMILESCCN1CCCC(C(=O)Nc2ccc(SC)cc2)(c2ccccc2)CC1
InChIInChI=1S/C22H28N2OS/c1-3-24-16-7-14-22(15-17-24,18-8-5-4-6-9-18)21(25)23-19-10-12-20(26-2)13-11-19/h4-6,8-13H,3,7,14-17H2,1-2H3,(H,23,25)
InChIKeyRZUAIYCCNXHRIQ-UHFFFAOYSA-N
XLogP4.79
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.55
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4S)-N-(4-ethoxyphenyl)-1-ethyl-4-phenylazepane-4-carboxamide
CID 95100675
1-(4-chlorophenyl)-N-(4-methylsulfanylphenyl)cyclobutane-1-carboxamide
CID 55415843
N-[4-[2-(azepan-1-yl)ethoxy]phenyl]-1-phenylcyclohexane-1-carboxamide
CID 100669515
N-(4-cyanophenyl)-1-ethylsulfonyl-4-phenylpiperidine-4-carboxamide
CID 78816005
N,N-diethyl-4-[(1-phenylcyclobutanecarbonyl)amino]benzamide
CID 27445895
N-[4-[3-(azepan-1-yl)propoxy]phenyl]-1-phenylcyclopentane-1-carboxamide
CID 100658483
N-[4-(2-hydroxyethyl)phenyl]-1-phenylcyclopentane-1-carboxamide
CID 5073224
1-(hydroxymethyl)-N-(4-methylsulfanylphenyl)cyclobutane-1-carboxamide
CID 115183938
ethyl 1-[2-(4-fluoroanilino)-2-oxoethyl]-4-phenylpiperidine-4-carboxylate
CID 5021379
2-(4-acetyl-4-phenylpiperidin-1-yl)-N-(4-fluorophenyl)acetamide
CID 42859146
N-ethyl-1-phenylcyclopentane-1-carboxamide
CID 778764
1-(3-bromophenyl)-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]cyclopropane-1-carboxamide
CID 55715107

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-(4-methylsulfanylphenyl)-4-phenylazepane-4-carboxamide?
The IUPAC name of 1-ethyl-N-(4-methylsulfanylphenyl)-4-phenylazepane-4-carboxamide (CID 53165493) is 1-ethyl-N-(4-methylsulfanylphenyl)-4-phenylazepane-4-carboxamide.
What is the SMILES notation for 1-ethyl-N-(4-methylsulfanylphenyl)-4-phenylazepane-4-carboxamide?
The canonical SMILES for 1-ethyl-N-(4-methylsulfanylphenyl)-4-phenylazepane-4-carboxamide is CCN1CCCC(C(=O)Nc2ccc(SC)cc2)(c2ccccc2)CC1.
What is the InChIKey of 1-ethyl-N-(4-methylsulfanylphenyl)-4-phenylazepane-4-carboxamide?
The InChIKey is RZUAIYCCNXHRIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2OS/c1-3-24-16-7-14-22(15-17-24,18-8-5-4-6-9-18)21(25)23-19-10-12-20(26-2)13-11-19/h4-6,8-13H,3,7,14-17H2,1-2H3,(H,23,25).
What are the key properties of 1-ethyl-N-(4-methylsulfanylphenyl)-4-phenylazepane-4-carboxamide?
1-ethyl-N-(4-methylsulfanylphenyl)-4-phenylazepane-4-carboxamide has a molecular weight of 368.55 g/mol, XLogP of 4.79, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N-(4-methylsulfanylphenyl)-4-phenylazepane-4-carboxamide is sourced from PubChem (CID 53165493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).