(4-amino-3,3-dimethylpiperidin-1-yl)-[4-(phenylsulfanylmethyl)phenyl]methanone

C21H26N2OS — CID 120815271

IUPAC(4-amino-3,3-dimethylpiperidin-1-yl)-[4-(phenylsulfanylmethyl)phenyl]methanone
SMILESCC1(C)CN(C(=O)c2ccc(CSc3ccccc3)cc2)CCC1N
InChIInChI=1S/C21H26N2OS/c1-21(2)15-23(13-12-19(21)22)20(24)17-10-8-16(9-11-17)14-25-18-6-4-3-5-7-18/h3-11,19H,12-15,22H2,1-2H3
InChIKeyFFDVVJDHHWNMOE-UHFFFAOYSA-N
MW354.52 g/mol
LogP4.18
Rot. Bonds4

About (4-amino-3,3-dimethylpiperidin-1-yl)-[4-(phenylsulfanylmethyl)phenyl]methanone

(4-amino-3,3-dimethylpiperidin-1-yl)-[4-(phenylsulfanylmethyl)phenyl]methanone (PubChem CID 120815271) has the molecular formula C21H26N2OS and a molecular weight of 354.52 g/mol. Its IUPAC name is (4-amino-3,3-dimethylpiperidin-1-yl)-[4-(phenylsulfanylmethyl)phenyl]methanone.

Molecular Properties

Compound Name(4-amino-3,3-dimethylpiperidin-1-yl)-[4-(phenylsulfanylmethyl)phenyl]methanone
PubChem CID120815271
Molecular FormulaC21H26N2OS
Molecular Weight354.52 g/mol
Exact Mass354.18
IUPAC Name(4-amino-3,3-dimethylpiperidin-1-yl)-[4-(phenylsulfanylmethyl)phenyl]methanone
SMILESCC1(C)CN(C(=O)c2ccc(CSc3ccccc3)cc2)CCC1N
InChIInChI=1S/C21H26N2OS/c1-21(2)15-23(13-12-19(21)22)20(24)17-10-8-16(9-11-17)14-25-18-6-4-3-5-7-18/h3-11,19H,12-15,22H2,1-2H3
InChIKeyFFDVVJDHHWNMOE-UHFFFAOYSA-N
XLogP4.18
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 ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-amino-3,3-dimethylpiperidin-1-yl)-phenylmethanone;hydrochloride
CID 120815405
(4-methylpiperidin-1-yl)-[4-(phenylsulfanylmethyl)phenyl]methanone
CID 17312948
3-methyl-1-[4-(phenylsulfanylmethyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 119256669
[4-(1-aminoethyl)piperidin-1-yl]-[4-(phenylsulfanylmethyl)phenyl]methanone;hydrochloride
CID 119520631
phenyl-[4-[4-(phenylsulfanylmethyl)benzoyl]piperazin-1-yl]methanone
CID 112792143
2-[1-[4-(phenylsulfanylmethyl)benzoyl]piperidin-4-yl]acetic acid
CID 119178245
1-[4-(4-amino-3,3-dimethylpiperidine-1-carbonyl)phenyl]ethanone
CID 120817657
4-(4-amino-3,3-dimethylpiperidine-1-carbonyl)benzamide
CID 120815235
(4-methylpiperazin-1-yl)-[4-(phenylsulfanylmethyl)phenyl]methanone
CID 3692173
1-[4-(4-amino-3,3-dimethylpiperidine-1-carbonyl)phenyl]ethanone;hydrochloride
CID 120817656
(2,6-dimethylmorpholin-4-yl)-[4-(phenylsulfanylmethyl)phenyl]methanone
CID 112759878
3-[[4-(4-amino-3,3-dimethylpiperidine-1-carbonyl)phenyl]methyl]imidazolidine-2,4-dione
CID 120819379

Frequently Asked Questions

What is the IUPAC name of (4-amino-3,3-dimethylpiperidin-1-yl)-[4-(phenylsulfanylmethyl)phenyl]methanone?
The IUPAC name of (4-amino-3,3-dimethylpiperidin-1-yl)-[4-(phenylsulfanylmethyl)phenyl]methanone (CID 120815271) is (4-amino-3,3-dimethylpiperidin-1-yl)-[4-(phenylsulfanylmethyl)phenyl]methanone.
What is the SMILES notation for (4-amino-3,3-dimethylpiperidin-1-yl)-[4-(phenylsulfanylmethyl)phenyl]methanone?
The canonical SMILES for (4-amino-3,3-dimethylpiperidin-1-yl)-[4-(phenylsulfanylmethyl)phenyl]methanone is CC1(C)CN(C(=O)c2ccc(CSc3ccccc3)cc2)CCC1N.
What is the InChIKey of (4-amino-3,3-dimethylpiperidin-1-yl)-[4-(phenylsulfanylmethyl)phenyl]methanone?
The InChIKey is FFDVVJDHHWNMOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2OS/c1-21(2)15-23(13-12-19(21)22)20(24)17-10-8-16(9-11-17)14-25-18-6-4-3-5-7-18/h3-11,19H,12-15,22H2,1-2H3.
What are the key properties of (4-amino-3,3-dimethylpiperidin-1-yl)-[4-(phenylsulfanylmethyl)phenyl]methanone?
(4-amino-3,3-dimethylpiperidin-1-yl)-[4-(phenylsulfanylmethyl)phenyl]methanone has a molecular weight of 354.52 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-3,3-dimethylpiperidin-1-yl)-[4-(phenylsulfanylmethyl)phenyl]methanone is sourced from PubChem (CID 120815271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).