2-[(4-chlorophenyl)-phenylmethyl]sulfanyl-1-(1,4-diazepan-1-yl)ethanone;hydrochloride

C20H24Cl2N2OS — CID 119414300

IUPAC2-[(4-chlorophenyl)-phenylmethyl]sulfanyl-1-(1,4-diazepan-1-yl)ethanone;hydrochloride
SMILESCl.O=C(CSC(c1ccccc1)c1ccc(Cl)cc1)N1CCCNCC1
InChIInChI=1S/C20H23ClN2OS.ClH/c21-18-9-7-17(8-10-18)20(16-5-2-1-3-6-16)25-15-19(24)23-13-4-11-22-12-14-23;/h1-3,5-10,20,22H,4,11-15H2;1H
InChIKeyUIHPGHOWHFRKEH-UHFFFAOYSA-N
MW411.40 g/mol
LogP4.41
Rot. Bonds5

About 2-[(4-chlorophenyl)-phenylmethyl]sulfanyl-1-(1,4-diazepan-1-yl)ethanone;hydrochloride

2-[(4-chlorophenyl)-phenylmethyl]sulfanyl-1-(1,4-diazepan-1-yl)ethanone;hydrochloride (PubChem CID 119414300) has the molecular formula C20H24Cl2N2OS and a molecular weight of 411.40 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)-phenylmethyl]sulfanyl-1-(1,4-diazepan-1-yl)ethanone;hydrochloride.

Molecular Properties

Compound Name2-[(4-chlorophenyl)-phenylmethyl]sulfanyl-1-(1,4-diazepan-1-yl)ethanone;hydrochloride
PubChem CID119414300
Molecular FormulaC20H24Cl2N2OS
Molecular Weight411.40 g/mol
Exact Mass410.10
IUPAC Name2-[(4-chlorophenyl)-phenylmethyl]sulfanyl-1-(1,4-diazepan-1-yl)ethanone;hydrochloride
SMILESCl.O=C(CSC(c1ccccc1)c1ccc(Cl)cc1)N1CCCNCC1
InChIInChI=1S/C20H23ClN2OS.ClH/c21-18-9-7-17(8-10-18)20(16-5-2-1-3-6-16)25-15-19(24)23-13-4-11-22-12-14-23;/h1-3,5-10,20,22H,4,11-15H2;1H
InChIKeyUIHPGHOWHFRKEH-UHFFFAOYSA-N
XLogP4.41
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.40
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-chlorophenyl)-phenylmethyl]sulfanyl-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]ethanone
CID 52990905
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-[(4-chlorophenyl)-phenylmethyl]sulfanylethanone
CID 119483448
2-(3-chlorophenyl)sulfanyl-1-(1,4-diazepan-1-yl)ethanone
CID 62647379
2-benzhydrylsulfanyl-1-morpholin-4-ylethanone
CID 4089685
2-[bis(4-fluorophenyl)methylsulfanyl]-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone
CID 134152435
1-(1,4-diazepan-1-yl)-3,4-diphenylbutan-1-one
CID 119416394
2-(2-chlorophenyl)sulfanyl-1-pyrrolidin-1-ylethanone
CID 2341550
1-(1,4-diazepan-1-yl)-4-phenylbutane-1,4-dione;hydrochloride
CID 119418359
2-(4-benzylpiperazin-1-yl)-1-(1,4-diazepan-1-yl)ethanone;dihydrochloride
CID 119414859
2-[(S)-(4-chlorophenyl)-phenylmethyl]sulfanyl-1-[(3S)-3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]ethanone
CID 95782520
2-(1,3-benzothiazol-2-ylsulfanyl)-1-(1,4-diazepan-1-yl)ethanone;hydrochloride
CID 119416572
2-[(4-chlorophenyl)-phenylmethyl]sulfanyl-N,N-dimethylacetamide
CID 112777252

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)-phenylmethyl]sulfanyl-1-(1,4-diazepan-1-yl)ethanone;hydrochloride?
The IUPAC name of 2-[(4-chlorophenyl)-phenylmethyl]sulfanyl-1-(1,4-diazepan-1-yl)ethanone;hydrochloride (CID 119414300) is 2-[(4-chlorophenyl)-phenylmethyl]sulfanyl-1-(1,4-diazepan-1-yl)ethanone;hydrochloride.
What is the SMILES notation for 2-[(4-chlorophenyl)-phenylmethyl]sulfanyl-1-(1,4-diazepan-1-yl)ethanone;hydrochloride?
The canonical SMILES for 2-[(4-chlorophenyl)-phenylmethyl]sulfanyl-1-(1,4-diazepan-1-yl)ethanone;hydrochloride is Cl.O=C(CSC(c1ccccc1)c1ccc(Cl)cc1)N1CCCNCC1.
What is the InChIKey of 2-[(4-chlorophenyl)-phenylmethyl]sulfanyl-1-(1,4-diazepan-1-yl)ethanone;hydrochloride?
The InChIKey is UIHPGHOWHFRKEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2OS.ClH/c21-18-9-7-17(8-10-18)20(16-5-2-1-3-6-16)25-15-19(24)23-13-4-11-22-12-14-23;/h1-3,5-10,20,22H,4,11-15H2;1H.
What are the key properties of 2-[(4-chlorophenyl)-phenylmethyl]sulfanyl-1-(1,4-diazepan-1-yl)ethanone;hydrochloride?
2-[(4-chlorophenyl)-phenylmethyl]sulfanyl-1-(1,4-diazepan-1-yl)ethanone;hydrochloride has a molecular weight of 411.40 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)-phenylmethyl]sulfanyl-1-(1,4-diazepan-1-yl)ethanone;hydrochloride is sourced from PubChem (CID 119414300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).