1,4-diazepan-1-yl-[3-(4-methylphenyl)thiophen-2-yl]methanone;hydrochloride

C17H21ClN2OS — CID 119414236

IUPAC1,4-diazepan-1-yl-[3-(4-methylphenyl)thiophen-2-yl]methanone;hydrochloride
SMILESCc1ccc(-c2ccsc2C(=O)N2CCCNCC2)cc1.Cl
InChIInChI=1S/C17H20N2OS.ClH/c1-13-3-5-14(6-4-13)15-7-12-21-16(15)17(20)19-10-2-8-18-9-11-19;/h3-7,12,18H,2,8-11H2,1H3;1H
InChIKeyOVFSBDMIFHLACW-UHFFFAOYSA-N
MW336.89 g/mol
LogP3.58
Rot. Bonds2

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

1,4-diazepan-1-yl-[3-(4-methylphenyl)thiophen-2-yl]methanone;hydrochloride (PubChem CID 119414236) has the molecular formula C17H21ClN2OS and a molecular weight of 336.89 g/mol. Its IUPAC name is 1,4-diazepan-1-yl-[3-(4-methylphenyl)thiophen-2-yl]methanone;hydrochloride.

Molecular Properties

Compound Name1,4-diazepan-1-yl-[3-(4-methylphenyl)thiophen-2-yl]methanone;hydrochloride
PubChem CID119414236
Molecular FormulaC17H21ClN2OS
Molecular Weight336.89 g/mol
Exact Mass336.11
IUPAC Name1,4-diazepan-1-yl-[3-(4-methylphenyl)thiophen-2-yl]methanone;hydrochloride
SMILESCc1ccc(-c2ccsc2C(=O)N2CCCNCC2)cc1.Cl
InChIInChI=1S/C17H20N2OS.ClH/c1-13-3-5-14(6-4-13)15-7-12-21-16(15)17(20)19-10-2-8-18-9-11-19;/h3-7,12,18H,2,8-11H2,1H3;1H
InChIKeyOVFSBDMIFHLACW-UHFFFAOYSA-N
XLogP3.58
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.89
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[1-[3-(4-methylphenyl)thiophene-2-carbonyl]piperidin-4-yl]-piperidin-1-ylmethanone
CID 51255293
1,4-diazepan-1-yl-(3-pyrrolidin-1-ylsulfonylthiophen-2-yl)methanone;hydrochloride
CID 119414812
[4-(4-hydroxyphenyl)piperazin-1-yl]-[3-(4-methylphenyl)thiophen-2-yl]methanone
CID 112800363
[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-[3-(4-methylphenyl)thiophen-2-yl]methanone
CID 55917383
[3-(4-methylphenyl)thiophen-2-yl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 134044933
(3-methylsulfanylthiophen-2-yl)-piperazin-1-ylmethanone;hydrochloride
CID 119400398
1,4-diazepan-1-yl-[5-(4-methylphenyl)-1,3-oxazol-4-yl]methanone;dihydrochloride
CID 119416395
N-cyclohexyl-N-methyl-4-[3-(4-methylphenyl)thiophene-2-carbonyl]piperazine-1-sulfonamide
CID 55599951
1,4-diazepan-1-yl-(3-morpholin-4-ylsulfonylthiophen-2-yl)methanone;hydrochloride
CID 119414929
(3-chloro-4-methylthiophen-2-yl)-(1,4-diazepan-1-yl)methanone
CID 103399757
1,4-diazepan-1-yl-[5-(4-methylphenyl)-1,3-oxazol-4-yl]methanone
CID 119416396
3-(4-methylphenyl)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)thiophene-2-carboxamide
CID 51206987

Frequently Asked Questions

What is the IUPAC name of 1,4-diazepan-1-yl-[3-(4-methylphenyl)thiophen-2-yl]methanone;hydrochloride?
The IUPAC name of 1,4-diazepan-1-yl-[3-(4-methylphenyl)thiophen-2-yl]methanone;hydrochloride (CID 119414236) is 1,4-diazepan-1-yl-[3-(4-methylphenyl)thiophen-2-yl]methanone;hydrochloride.
What is the SMILES notation for 1,4-diazepan-1-yl-[3-(4-methylphenyl)thiophen-2-yl]methanone;hydrochloride?
The canonical SMILES for 1,4-diazepan-1-yl-[3-(4-methylphenyl)thiophen-2-yl]methanone;hydrochloride is Cc1ccc(-c2ccsc2C(=O)N2CCCNCC2)cc1.Cl.
What is the InChIKey of 1,4-diazepan-1-yl-[3-(4-methylphenyl)thiophen-2-yl]methanone;hydrochloride?
The InChIKey is OVFSBDMIFHLACW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2OS.ClH/c1-13-3-5-14(6-4-13)15-7-12-21-16(15)17(20)19-10-2-8-18-9-11-19;/h3-7,12,18H,2,8-11H2,1H3;1H.
What are the key properties of 1,4-diazepan-1-yl-[3-(4-methylphenyl)thiophen-2-yl]methanone;hydrochloride?
1,4-diazepan-1-yl-[3-(4-methylphenyl)thiophen-2-yl]methanone;hydrochloride has a molecular weight of 336.89 g/mol, XLogP of 3.58, 2 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-[3-(4-methylphenyl)thiophen-2-yl]methanone;hydrochloride is sourced from PubChem (CID 119414236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).