(4S)-4-amino-N-[2-[(4-methylphenyl)methylsulfanyl]phenyl]azepane-1-carboxamide

C21H27N3OS — CID 125173543

IUPAC(4S)-4-amino-N-[2-[(4-methylphenyl)methylsulfanyl]phenyl]azepane-1-carboxamide
SMILESCc1ccc(CSc2ccccc2NC(=O)N2CCC[C@H](N)CC2)cc1
InChIInChI=1S/C21H27N3OS/c1-16-8-10-17(11-9-16)15-26-20-7-3-2-6-19(20)23-21(25)24-13-4-5-18(22)12-14-24/h2-3,6-11,18H,4-5,12-15,22H2,1H3,(H,23,25)/t18-/m0/s1
InChIKeyBTGFXPRFVINTBT-SFHVURJKSA-N
MW369.53 g/mol
LogP4.63
Rot. Bonds4

About (4S)-4-amino-N-[2-[(4-methylphenyl)methylsulfanyl]phenyl]azepane-1-carboxamide

(4S)-4-amino-N-[2-[(4-methylphenyl)methylsulfanyl]phenyl]azepane-1-carboxamide (PubChem CID 125173543) has the molecular formula C21H27N3OS and a molecular weight of 369.53 g/mol. Its IUPAC name is (4S)-4-amino-N-[2-[(4-methylphenyl)methylsulfanyl]phenyl]azepane-1-carboxamide.

Molecular Properties

Compound Name(4S)-4-amino-N-[2-[(4-methylphenyl)methylsulfanyl]phenyl]azepane-1-carboxamide
PubChem CID125173543
Molecular FormulaC21H27N3OS
Molecular Weight369.53 g/mol
Exact Mass369.19
IUPAC Name(4S)-4-amino-N-[2-[(4-methylphenyl)methylsulfanyl]phenyl]azepane-1-carboxamide
SMILESCc1ccc(CSc2ccccc2NC(=O)N2CCC[C@H](N)CC2)cc1
InChIInChI=1S/C21H27N3OS/c1-16-8-10-17(11-9-16)15-26-20-7-3-2-6-19(20)23-21(25)24-13-4-5-18(22)12-14-24/h2-3,6-11,18H,4-5,12-15,22H2,1H3,(H,23,25)/t18-/m0/s1
InChIKeyBTGFXPRFVINTBT-SFHVURJKSA-N
XLogP4.63
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.53
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (4S)-4-amino-N-[2-[(4-methylphenyl)methylsulfanyl]phenyl]azepane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-methyl-N-[2-[(4-methylphenyl)methylsulfanyl]phenyl]-5-oxo-1,4-diazepane-1-carboxamide
CID 97435617
(4R)-4-amino-N-(2-phenoxyphenyl)azepane-1-carboxamide
CID 125166844
(3S)-N-(2-ethylsulfanylphenyl)-3-(2-hydroxyethyl)piperidine-1-carboxamide
CID 95326985
(3S)-3-methyl-N-(2-prop-2-enylsulfanylphenyl)piperidine-1-carboxamide
CID 51945551
4-methyl-N-[2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]phenyl]piperazine-1-carboxamide
CID 22985671
4-(4-methylphenyl)sulfonyl-N-(2-methylsulfanylphenyl)piperidine-1-carboxamide
CID 24731921
N-[2-[(2-fluorophenyl)methylsulfanyl]phenyl]-3-methoxypiperidine-1-carboxamide
CID 72904270
2-[2-(4-aminopiperidine-1-carbonyl)phenyl]sulfanyl-N-(4-methylphenyl)acetamide;hydrochloride
CID 119374480
(3R)-N-(2-methylsulfanylphenyl)-3-(2-phenylacetyl)piperidine-1-carboxamide
CID 95709749
ethyl 4-[(2-methylsulfanylphenyl)carbamoyl]piperazine-1-carboxylate
CID 3351841
3-amino-N-(2-methyl-3-phenylphenyl)piperidine-1-carboxamide
CID 135146828
(3R)-3-[[ethyl(methyl)amino]methyl]-N-(2-ethylsulfanylphenyl)pyrrolidine-1-carboxamide
CID 97221170

Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-N-[2-[(4-methylphenyl)methylsulfanyl]phenyl]azepane-1-carboxamide?
The IUPAC name of (4S)-4-amino-N-[2-[(4-methylphenyl)methylsulfanyl]phenyl]azepane-1-carboxamide (CID 125173543) is (4S)-4-amino-N-[2-[(4-methylphenyl)methylsulfanyl]phenyl]azepane-1-carboxamide.
What is the SMILES notation for (4S)-4-amino-N-[2-[(4-methylphenyl)methylsulfanyl]phenyl]azepane-1-carboxamide?
The canonical SMILES for (4S)-4-amino-N-[2-[(4-methylphenyl)methylsulfanyl]phenyl]azepane-1-carboxamide is Cc1ccc(CSc2ccccc2NC(=O)N2CCC[C@H](N)CC2)cc1.
What is the InChIKey of (4S)-4-amino-N-[2-[(4-methylphenyl)methylsulfanyl]phenyl]azepane-1-carboxamide?
The InChIKey is BTGFXPRFVINTBT-SFHVURJKSA-N. The full InChI is InChI=1S/C21H27N3OS/c1-16-8-10-17(11-9-16)15-26-20-7-3-2-6-19(20)23-21(25)24-13-4-5-18(22)12-14-24/h2-3,6-11,18H,4-5,12-15,22H2,1H3,(H,23,25)/t18-/m0/s1.
What are the key properties of (4S)-4-amino-N-[2-[(4-methylphenyl)methylsulfanyl]phenyl]azepane-1-carboxamide?
(4S)-4-amino-N-[2-[(4-methylphenyl)methylsulfanyl]phenyl]azepane-1-carboxamide has a molecular weight of 369.53 g/mol, XLogP of 4.63, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-amino-N-[2-[(4-methylphenyl)methylsulfanyl]phenyl]azepane-1-carboxamide is sourced from PubChem (CID 125173543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).