1,4-diazepan-1-yl-[4-(phenylsulfanylmethyl)phenyl]methanone;hydrochloride

C19H23ClN2OS — CID 119418401

IUPAC1,4-diazepan-1-yl-[4-(phenylsulfanylmethyl)phenyl]methanone;hydrochloride
SMILESCl.O=C(c1ccc(CSc2ccccc2)cc1)N1CCCNCC1
InChIInChI=1S/C19H22N2OS.ClH/c22-19(21-13-4-11-20-12-14-21)17-9-7-16(8-10-17)15-23-18-5-2-1-3-6-18;/h1-3,5-10,20H,4,11-15H2;1H
InChIKeyNYTRPUMUKBYVRM-UHFFFAOYSA-N
MW362.93 g/mol
LogP3.84
Rot. Bonds4

About 1,4-diazepan-1-yl-[4-(phenylsulfanylmethyl)phenyl]methanone;hydrochloride

1,4-diazepan-1-yl-[4-(phenylsulfanylmethyl)phenyl]methanone;hydrochloride (PubChem CID 119418401) has the molecular formula C19H23ClN2OS and a molecular weight of 362.93 g/mol. Its IUPAC name is 1,4-diazepan-1-yl-[4-(phenylsulfanylmethyl)phenyl]methanone;hydrochloride.

Molecular Properties

Compound Name1,4-diazepan-1-yl-[4-(phenylsulfanylmethyl)phenyl]methanone;hydrochloride
PubChem CID119418401
Molecular FormulaC19H23ClN2OS
Molecular Weight362.93 g/mol
Exact Mass362.12
IUPAC Name1,4-diazepan-1-yl-[4-(phenylsulfanylmethyl)phenyl]methanone;hydrochloride
SMILESCl.O=C(c1ccc(CSc2ccccc2)cc1)N1CCCNCC1
InChIInChI=1S/C19H22N2OS.ClH/c22-19(21-13-4-11-20-12-14-21)17-9-7-16(8-10-17)15-23-18-5-2-1-3-6-18;/h1-3,5-10,20H,4,11-15H2;1H
InChIKeyNYTRPUMUKBYVRM-UHFFFAOYSA-N
XLogP3.84
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.93
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

phenyl-[4-[4-(phenylsulfanylmethyl)benzoyl]piperazin-1-yl]methanone
CID 112792143
(4-methyl-1,4-diazepan-1-yl)-[4-(phenylsulfanylmethyl)phenyl]methanone
CID 112791425
(4-methylpiperazin-1-yl)-[4-(phenylsulfanylmethyl)phenyl]methanone
CID 3692173
1,4-diazepan-1-yl-[3-(phenylsulfanylmethyl)furan-2-yl]methanone;hydrochloride
CID 119416597
(4-methylpiperidin-1-yl)-[4-(phenylsulfanylmethyl)phenyl]methanone
CID 17312948
1,4-diazepan-1-yl-(4-phenoxyphenyl)methanone;hydrochloride
CID 119414642
1,4-diazepan-1-yl-[4-[4-(2-hydroxyethylsulfanylmethyl)phenyl]phenyl]methanone
CID 122570045
2-[1-[4-(phenylsulfanylmethyl)benzoyl]piperidin-4-yl]acetic acid
CID 119178245
[4-(1-aminoethyl)piperidin-1-yl]-[4-(phenylsulfanylmethyl)phenyl]methanone;hydrochloride
CID 119520631
4-(phenylsulfanylmethyl)-N-(2-piperazin-1-ylethyl)benzamide;hydrochloride
CID 119448902
N-[4-(1,4-diazepane-1-carbonyl)phenyl]benzamide;hydrochloride
CID 119417229
(2,6-dimethylmorpholin-4-yl)-[4-(phenylsulfanylmethyl)phenyl]methanone
CID 112759878

Frequently Asked Questions

What is the IUPAC name of 1,4-diazepan-1-yl-[4-(phenylsulfanylmethyl)phenyl]methanone;hydrochloride?
The IUPAC name of 1,4-diazepan-1-yl-[4-(phenylsulfanylmethyl)phenyl]methanone;hydrochloride (CID 119418401) is 1,4-diazepan-1-yl-[4-(phenylsulfanylmethyl)phenyl]methanone;hydrochloride.
What is the SMILES notation for 1,4-diazepan-1-yl-[4-(phenylsulfanylmethyl)phenyl]methanone;hydrochloride?
The canonical SMILES for 1,4-diazepan-1-yl-[4-(phenylsulfanylmethyl)phenyl]methanone;hydrochloride is Cl.O=C(c1ccc(CSc2ccccc2)cc1)N1CCCNCC1.
What is the InChIKey of 1,4-diazepan-1-yl-[4-(phenylsulfanylmethyl)phenyl]methanone;hydrochloride?
The InChIKey is NYTRPUMUKBYVRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2OS.ClH/c22-19(21-13-4-11-20-12-14-21)17-9-7-16(8-10-17)15-23-18-5-2-1-3-6-18;/h1-3,5-10,20H,4,11-15H2;1H.
What are the key properties of 1,4-diazepan-1-yl-[4-(phenylsulfanylmethyl)phenyl]methanone;hydrochloride?
1,4-diazepan-1-yl-[4-(phenylsulfanylmethyl)phenyl]methanone;hydrochloride has a molecular weight of 362.93 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazepan-1-yl-[4-(phenylsulfanylmethyl)phenyl]methanone;hydrochloride is sourced from PubChem (CID 119418401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).