(3-aminopiperidin-1-yl)-[3-[(2,5-dimethylphenyl)sulfanylmethyl]phenyl]methanone

C21H26N2OS — CID 119381254

IUPAC(3-aminopiperidin-1-yl)-[3-[(2,5-dimethylphenyl)sulfanylmethyl]phenyl]methanone
SMILESCc1ccc(C)c(SCc2cccc(C(=O)N3CCCC(N)C3)c2)c1
InChIInChI=1S/C21H26N2OS/c1-15-8-9-16(2)20(11-15)25-14-17-5-3-6-18(12-17)21(24)23-10-4-7-19(22)13-23/h3,5-6,8-9,11-12,19H,4,7,10,13-14,22H2,1-2H3
InChIKeyJCFFERSTCYSBLT-UHFFFAOYSA-N
MW354.52 g/mol
LogP4.16
Rot. Bonds4

About (3-aminopiperidin-1-yl)-[3-[(2,5-dimethylphenyl)sulfanylmethyl]phenyl]methanone

(3-aminopiperidin-1-yl)-[3-[(2,5-dimethylphenyl)sulfanylmethyl]phenyl]methanone (PubChem CID 119381254) has the molecular formula C21H26N2OS and a molecular weight of 354.52 g/mol. Its IUPAC name is (3-aminopiperidin-1-yl)-[3-[(2,5-dimethylphenyl)sulfanylmethyl]phenyl]methanone.

Molecular Properties

Compound Name(3-aminopiperidin-1-yl)-[3-[(2,5-dimethylphenyl)sulfanylmethyl]phenyl]methanone
PubChem CID119381254
Molecular FormulaC21H26N2OS
Molecular Weight354.52 g/mol
Exact Mass354.18
IUPAC Name(3-aminopiperidin-1-yl)-[3-[(2,5-dimethylphenyl)sulfanylmethyl]phenyl]methanone
SMILESCc1ccc(C)c(SCc2cccc(C(=O)N3CCCC(N)C3)c2)c1
InChIInChI=1S/C21H26N2OS/c1-15-8-9-16(2)20(11-15)25-14-17-5-3-6-18(12-17)21(24)23-10-4-7-19(22)13-23/h3,5-6,8-9,11-12,19H,4,7,10,13-14,22H2,1-2H3
InChIKeyJCFFERSTCYSBLT-UHFFFAOYSA-N
XLogP4.16
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.52
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[3-(1-aminoethyl)piperidin-1-yl]-[3-[(2,5-dimethylphenyl)sulfanylmethyl]phenyl]methanone;hydrochloride
CID 119596315
1,4-diazepan-1-yl-[3-[(2,5-dimethylphenyl)sulfanylmethyl]phenyl]methanone
CID 119418191
(3-aminopiperidin-1-yl)-(3-methylsulfanylphenyl)methanone
CID 141208538
(3-aminopiperidin-1-yl)-(3-fluoro-4-methylphenyl)methanone
CID 61297571
[3-[(2,4-dimethylphenyl)sulfanylmethyl]phenyl]-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 119542667
(3-aminopiperidin-1-yl)-(3,4-dimethylphenyl)methanone;hydrochloride
CID 119381443
[(3R)-3-aminopiperidin-1-yl]-[3-[(3-fluorophenoxy)methyl]phenyl]methanone
CID 124593731
(3-aminopiperidin-1-yl)-[3-(difluoromethyl)phenyl]methanone
CID 176515168
N-[[1-[3-[(2,5-dichlorophenyl)sulfanylmethyl]benzoyl]piperidin-3-yl]methyl]methanesulfonamide
CID 55837456
(3-aminopiperidin-1-yl)-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]methanone
CID 119380499
(3-aminopiperidin-1-yl)-(3-sulfanylphenyl)methanone
CID 107023968
[3-(aminomethyl)phenyl]-(3-ethylpiperidin-1-yl)methanone
CID 43584058

Frequently Asked Questions

What is the IUPAC name of (3-aminopiperidin-1-yl)-[3-[(2,5-dimethylphenyl)sulfanylmethyl]phenyl]methanone?
The IUPAC name of (3-aminopiperidin-1-yl)-[3-[(2,5-dimethylphenyl)sulfanylmethyl]phenyl]methanone (CID 119381254) is (3-aminopiperidin-1-yl)-[3-[(2,5-dimethylphenyl)sulfanylmethyl]phenyl]methanone.
What is the SMILES notation for (3-aminopiperidin-1-yl)-[3-[(2,5-dimethylphenyl)sulfanylmethyl]phenyl]methanone?
The canonical SMILES for (3-aminopiperidin-1-yl)-[3-[(2,5-dimethylphenyl)sulfanylmethyl]phenyl]methanone is Cc1ccc(C)c(SCc2cccc(C(=O)N3CCCC(N)C3)c2)c1.
What is the InChIKey of (3-aminopiperidin-1-yl)-[3-[(2,5-dimethylphenyl)sulfanylmethyl]phenyl]methanone?
The InChIKey is JCFFERSTCYSBLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2OS/c1-15-8-9-16(2)20(11-15)25-14-17-5-3-6-18(12-17)21(24)23-10-4-7-19(22)13-23/h3,5-6,8-9,11-12,19H,4,7,10,13-14,22H2,1-2H3.
What are the key properties of (3-aminopiperidin-1-yl)-[3-[(2,5-dimethylphenyl)sulfanylmethyl]phenyl]methanone?
(3-aminopiperidin-1-yl)-[3-[(2,5-dimethylphenyl)sulfanylmethyl]phenyl]methanone has a molecular weight of 354.52 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminopiperidin-1-yl)-[3-[(2,5-dimethylphenyl)sulfanylmethyl]phenyl]methanone is sourced from PubChem (CID 119381254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).