1,4-diazepan-1-yl-[3-(phenylsulfanylmethyl)furan-2-yl]methanone;hydrochloride

C17H21ClN2O2S — CID 119416597

IUPAC1,4-diazepan-1-yl-[3-(phenylsulfanylmethyl)furan-2-yl]methanone;hydrochloride
SMILESCl.O=C(c1occc1CSc1ccccc1)N1CCCNCC1
InChIInChI=1S/C17H20N2O2S.ClH/c20-17(19-10-4-8-18-9-11-19)16-14(7-12-21-16)13-22-15-5-2-1-3-6-15;/h1-3,5-7,12,18H,4,8-11,13H2;1H
InChIKeyIOAGLYAADSOKKH-UHFFFAOYSA-N
MW352.89 g/mol
LogP3.43
Rot. Bonds4

About 1,4-diazepan-1-yl-[3-(phenylsulfanylmethyl)furan-2-yl]methanone;hydrochloride

1,4-diazepan-1-yl-[3-(phenylsulfanylmethyl)furan-2-yl]methanone;hydrochloride (PubChem CID 119416597) has the molecular formula C17H21ClN2O2S and a molecular weight of 352.89 g/mol. Its IUPAC name is 1,4-diazepan-1-yl-[3-(phenylsulfanylmethyl)furan-2-yl]methanone;hydrochloride.

Molecular Properties

Compound Name1,4-diazepan-1-yl-[3-(phenylsulfanylmethyl)furan-2-yl]methanone;hydrochloride
PubChem CID119416597
Molecular FormulaC17H21ClN2O2S
Molecular Weight352.89 g/mol
Exact Mass352.10
IUPAC Name1,4-diazepan-1-yl-[3-(phenylsulfanylmethyl)furan-2-yl]methanone;hydrochloride
SMILESCl.O=C(c1occc1CSc1ccccc1)N1CCCNCC1
InChIInChI=1S/C17H20N2O2S.ClH/c20-17(19-10-4-8-18-9-11-19)16-14(7-12-21-16)13-22-15-5-2-1-3-6-15;/h1-3,5-7,12,18H,4,8-11,13H2;1H
InChIKeyIOAGLYAADSOKKH-UHFFFAOYSA-N
XLogP3.43
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.89
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[3-(phenylsulfanylmethyl)furan-2-carbonyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 78828125
1,4-diazepan-1-yl-[4-(phenylsulfanylmethyl)phenyl]methanone;hydrochloride
CID 119418401
2-[4-[3-(phenylsulfanylmethyl)furan-2-carbonyl]-1,4-diazepan-1-yl]benzonitrile
CID 78878618
(3-fluorophenyl)-[4-[3-(phenylsulfanylmethyl)furan-2-carbonyl]piperazin-1-yl]methanone
CID 78853043
3-(phenylsulfanylmethyl)-N-(pyrrolidin-2-ylmethyl)furan-2-carboxamide
CID 119512463
1-(1,4-diazepan-1-yl)-4-phenylbutane-1,4-dione;hydrochloride
CID 119418359
3-(piperazin-1-ylmethyl)furan-2-carboxylic acid;dihydrochloride
CID 50988437
(2-chlorophenyl)-(1,4-diazepan-1-yl)methanone
CID 16777333
1,4-diazepan-1-yl-[2-(thiophen-2-ylmethylsulfanyl)phenyl]methanone
CID 119416113
1,4-diazepan-1-yl-(4-phenoxyphenyl)methanone;hydrochloride
CID 119414642
2-[(4-chlorophenyl)-phenylmethyl]sulfanyl-1-(1,4-diazepan-1-yl)ethanone;hydrochloride
CID 119414300
N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)-2-phenylsulfanylacetamide;hydrochloride
CID 119454684

Frequently Asked Questions

What is the IUPAC name of 1,4-diazepan-1-yl-[3-(phenylsulfanylmethyl)furan-2-yl]methanone;hydrochloride?
The IUPAC name of 1,4-diazepan-1-yl-[3-(phenylsulfanylmethyl)furan-2-yl]methanone;hydrochloride (CID 119416597) is 1,4-diazepan-1-yl-[3-(phenylsulfanylmethyl)furan-2-yl]methanone;hydrochloride.
What is the SMILES notation for 1,4-diazepan-1-yl-[3-(phenylsulfanylmethyl)furan-2-yl]methanone;hydrochloride?
The canonical SMILES for 1,4-diazepan-1-yl-[3-(phenylsulfanylmethyl)furan-2-yl]methanone;hydrochloride is Cl.O=C(c1occc1CSc1ccccc1)N1CCCNCC1.
What is the InChIKey of 1,4-diazepan-1-yl-[3-(phenylsulfanylmethyl)furan-2-yl]methanone;hydrochloride?
The InChIKey is IOAGLYAADSOKKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2S.ClH/c20-17(19-10-4-8-18-9-11-19)16-14(7-12-21-16)13-22-15-5-2-1-3-6-15;/h1-3,5-7,12,18H,4,8-11,13H2;1H.
What are the key properties of 1,4-diazepan-1-yl-[3-(phenylsulfanylmethyl)furan-2-yl]methanone;hydrochloride?
1,4-diazepan-1-yl-[3-(phenylsulfanylmethyl)furan-2-yl]methanone;hydrochloride has a molecular weight of 352.89 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazepan-1-yl-[3-(phenylsulfanylmethyl)furan-2-yl]methanone;hydrochloride is sourced from PubChem (CID 119416597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).