(4-aminoazepan-1-yl)-[3-(3-methylthiophen-2-yl)phenyl]methanone;hydrochloride

C18H23ClN2OS — CID 154906937

IUPAC(4-aminoazepan-1-yl)-[3-(3-methylthiophen-2-yl)phenyl]methanone;hydrochloride
SMILESCc1ccsc1-c1cccc(C(=O)N2CCCC(N)CC2)c1.Cl
InChIInChI=1S/C18H22N2OS.ClH/c1-13-8-11-22-17(13)14-4-2-5-15(12-14)18(21)20-9-3-6-16(19)7-10-20;/h2,4-5,8,11-12,16H,3,6-7,9-10,19H2,1H3;1H
InChIKeyJKVNFOOOQWVFTD-UHFFFAOYSA-N
MW350.92 g/mol
LogP4.10
Rot. Bonds2

About (4-aminoazepan-1-yl)-[3-(3-methylthiophen-2-yl)phenyl]methanone;hydrochloride

(4-aminoazepan-1-yl)-[3-(3-methylthiophen-2-yl)phenyl]methanone;hydrochloride (PubChem CID 154906937) has the molecular formula C18H23ClN2OS and a molecular weight of 350.92 g/mol. Its IUPAC name is (4-aminoazepan-1-yl)-[3-(3-methylthiophen-2-yl)phenyl]methanone;hydrochloride.

Molecular Properties

Compound Name(4-aminoazepan-1-yl)-[3-(3-methylthiophen-2-yl)phenyl]methanone;hydrochloride
PubChem CID154906937
Molecular FormulaC18H23ClN2OS
Molecular Weight350.92 g/mol
Exact Mass350.12
IUPAC Name(4-aminoazepan-1-yl)-[3-(3-methylthiophen-2-yl)phenyl]methanone;hydrochloride
SMILESCc1ccsc1-c1cccc(C(=O)N2CCCC(N)CC2)c1.Cl
InChIInChI=1S/C18H22N2OS.ClH/c1-13-8-11-22-17(13)14-4-2-5-15(12-14)18(21)20-9-3-6-16(19)7-10-20;/h2,4-5,8,11-12,16H,3,6-7,9-10,19H2,1H3;1H
InChIKeyJKVNFOOOQWVFTD-UHFFFAOYSA-N
XLogP4.10
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.92
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-aminoazepan-1-yl)-[3-(4-fluorophenyl)phenyl]methanone
CID 56906994
(4-aminopiperidin-1-yl)-(3-methylthiophen-2-yl)methanone;hydrochloride
CID 71638229
(4-aminopiperidin-1-yl)-(3-iodophenyl)methanone
CID 43556170
(4-aminopiperidin-1-yl)-(3-fluoro-4-methylphenyl)methanone;hydrochloride
CID 119374600
1-[2-[3-(3-aminopiperidine-1-carbonyl)phenyl]phenyl]ethanone
CID 119062026
(3-aminopiperidin-1-yl)-(3,4-dimethylphenyl)methanone;hydrochloride
CID 119381443
(4-aminopiperidin-1-yl)-[3-(pyrrolidin-1-ylmethyl)phenyl]methanone;dihydrochloride
CID 119376092
N-[5-(4-aminopiperidine-1-carbonyl)-4-methylthiophen-2-yl]-3-fluorobenzamide;hydrochloride
CID 119375637
azepan-1-yl-[3-(3,4-dimethylphenyl)phenyl]methanone
CID 126484493
(3-aminopiperidin-1-yl)-(3-bromophenyl)methanone;hydrochloride
CID 119377080
azepan-1-yl-[3-(4-methylphenyl)phenyl]methanone
CID 126484488
(3-aminopyrrolidin-1-yl)-(3-methylthiophen-2-yl)methanone;hydrochloride
CID 71638228

Frequently Asked Questions

What is the IUPAC name of (4-aminoazepan-1-yl)-[3-(3-methylthiophen-2-yl)phenyl]methanone;hydrochloride?
The IUPAC name of (4-aminoazepan-1-yl)-[3-(3-methylthiophen-2-yl)phenyl]methanone;hydrochloride (CID 154906937) is (4-aminoazepan-1-yl)-[3-(3-methylthiophen-2-yl)phenyl]methanone;hydrochloride.
What is the SMILES notation for (4-aminoazepan-1-yl)-[3-(3-methylthiophen-2-yl)phenyl]methanone;hydrochloride?
The canonical SMILES for (4-aminoazepan-1-yl)-[3-(3-methylthiophen-2-yl)phenyl]methanone;hydrochloride is Cc1ccsc1-c1cccc(C(=O)N2CCCC(N)CC2)c1.Cl.
What is the InChIKey of (4-aminoazepan-1-yl)-[3-(3-methylthiophen-2-yl)phenyl]methanone;hydrochloride?
The InChIKey is JKVNFOOOQWVFTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2OS.ClH/c1-13-8-11-22-17(13)14-4-2-5-15(12-14)18(21)20-9-3-6-16(19)7-10-20;/h2,4-5,8,11-12,16H,3,6-7,9-10,19H2,1H3;1H.
What are the key properties of (4-aminoazepan-1-yl)-[3-(3-methylthiophen-2-yl)phenyl]methanone;hydrochloride?
(4-aminoazepan-1-yl)-[3-(3-methylthiophen-2-yl)phenyl]methanone;hydrochloride has a molecular weight of 350.92 g/mol, XLogP of 4.10, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-aminoazepan-1-yl)-[3-(3-methylthiophen-2-yl)phenyl]methanone;hydrochloride is sourced from PubChem (CID 154906937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).