[4-(1-aminoethyl)piperidin-1-yl]-[4-(phenylsulfanylmethyl)phenyl]methanone;hydrochloride

C21H27ClN2OS — CID 119520631

IUPAC[4-(1-aminoethyl)piperidin-1-yl]-[4-(phenylsulfanylmethyl)phenyl]methanone;hydrochloride
SMILESCC(N)C1CCN(C(=O)c2ccc(CSc3ccccc3)cc2)CC1.Cl
InChIInChI=1S/C21H26N2OS.ClH/c1-16(22)18-11-13-23(14-12-18)21(24)19-9-7-17(8-10-19)15-25-20-5-3-2-4-6-20;/h2-10,16,18H,11-15,22H2,1H3;1H
InChIKeySLQLRCRAVZQSGF-UHFFFAOYSA-N
MW390.98 g/mol
LogP4.60
Rot. Bonds5

About [4-(1-aminoethyl)piperidin-1-yl]-[4-(phenylsulfanylmethyl)phenyl]methanone;hydrochloride

[4-(1-aminoethyl)piperidin-1-yl]-[4-(phenylsulfanylmethyl)phenyl]methanone;hydrochloride (PubChem CID 119520631) has the molecular formula C21H27ClN2OS and a molecular weight of 390.98 g/mol. Its IUPAC name is [4-(1-aminoethyl)piperidin-1-yl]-[4-(phenylsulfanylmethyl)phenyl]methanone;hydrochloride.

Molecular Properties

Compound Name[4-(1-aminoethyl)piperidin-1-yl]-[4-(phenylsulfanylmethyl)phenyl]methanone;hydrochloride
PubChem CID119520631
Molecular FormulaC21H27ClN2OS
Molecular Weight390.98 g/mol
Exact Mass390.15
IUPAC Name[4-(1-aminoethyl)piperidin-1-yl]-[4-(phenylsulfanylmethyl)phenyl]methanone;hydrochloride
SMILESCC(N)C1CCN(C(=O)c2ccc(CSc3ccccc3)cc2)CC1.Cl
InChIInChI=1S/C21H26N2OS.ClH/c1-16(22)18-11-13-23(14-12-18)21(24)19-9-7-17(8-10-19)15-25-20-5-3-2-4-6-20;/h2-10,16,18H,11-15,22H2,1H3;1H
InChIKeySLQLRCRAVZQSGF-UHFFFAOYSA-N
XLogP4.60
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.98
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-methylpiperidin-1-yl)-[4-(phenylsulfanylmethyl)phenyl]methanone
CID 17312948
phenyl-[4-[4-(phenylsulfanylmethyl)benzoyl]piperazin-1-yl]methanone
CID 112792143
2-[1-[4-(phenylsulfanylmethyl)benzoyl]piperidin-4-yl]acetic acid
CID 119178245
(4-methylpiperazin-1-yl)-[4-(phenylsulfanylmethyl)phenyl]methanone
CID 3692173
(4-amino-3,3-dimethylpiperidin-1-yl)-[4-(phenylsulfanylmethyl)phenyl]methanone
CID 120815271
4-[4-(1-aminoethyl)piperidine-1-carbonyl]benzamide
CID 119520138
[4-(1-aminoethyl)piperidin-1-yl]-[4-(difluoromethylsulfonylmethyl)phenyl]methanone;hydrochloride
CID 119520918
(4-methyl-1,4-diazepan-1-yl)-[4-(phenylsulfanylmethyl)phenyl]methanone
CID 112791425
N-[[4-[4-(1-aminoethyl)piperidine-1-carbonyl]phenyl]methyl]-N,2-dimethylpropanamide;hydrochloride
CID 119518835
[4-(1-aminoethyl)piperidin-1-yl]-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone
CID 119516982
1,4-diazepan-1-yl-[4-(phenylsulfanylmethyl)phenyl]methanone;hydrochloride
CID 119418401
(2,6-dimethylmorpholin-4-yl)-[4-(phenylsulfanylmethyl)phenyl]methanone
CID 112759878

Frequently Asked Questions

What is the IUPAC name of [4-(1-aminoethyl)piperidin-1-yl]-[4-(phenylsulfanylmethyl)phenyl]methanone;hydrochloride?
The IUPAC name of [4-(1-aminoethyl)piperidin-1-yl]-[4-(phenylsulfanylmethyl)phenyl]methanone;hydrochloride (CID 119520631) is [4-(1-aminoethyl)piperidin-1-yl]-[4-(phenylsulfanylmethyl)phenyl]methanone;hydrochloride.
What is the SMILES notation for [4-(1-aminoethyl)piperidin-1-yl]-[4-(phenylsulfanylmethyl)phenyl]methanone;hydrochloride?
The canonical SMILES for [4-(1-aminoethyl)piperidin-1-yl]-[4-(phenylsulfanylmethyl)phenyl]methanone;hydrochloride is CC(N)C1CCN(C(=O)c2ccc(CSc3ccccc3)cc2)CC1.Cl.
What is the InChIKey of [4-(1-aminoethyl)piperidin-1-yl]-[4-(phenylsulfanylmethyl)phenyl]methanone;hydrochloride?
The InChIKey is SLQLRCRAVZQSGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2OS.ClH/c1-16(22)18-11-13-23(14-12-18)21(24)19-9-7-17(8-10-19)15-25-20-5-3-2-4-6-20;/h2-10,16,18H,11-15,22H2,1H3;1H.
What are the key properties of [4-(1-aminoethyl)piperidin-1-yl]-[4-(phenylsulfanylmethyl)phenyl]methanone;hydrochloride?
[4-(1-aminoethyl)piperidin-1-yl]-[4-(phenylsulfanylmethyl)phenyl]methanone;hydrochloride has a molecular weight of 390.98 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-aminoethyl)piperidin-1-yl]-[4-(phenylsulfanylmethyl)phenyl]methanone;hydrochloride is sourced from PubChem (CID 119520631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).