(2-methylsulfanylphenyl)-(2-pyrrolidin-2-ylpiperidin-1-yl)methanone

C17H24N2OS — CID 79213916

IUPAC(2-methylsulfanylphenyl)-(2-pyrrolidin-2-ylpiperidin-1-yl)methanone
SMILESCSc1ccccc1C(=O)N1CCCCC1C1CCCN1
InChIInChI=1S/C17H24N2OS/c1-21-16-10-3-2-7-13(16)17(20)19-12-5-4-9-15(19)14-8-6-11-18-14/h2-3,7,10,14-15,18H,4-6,8-9,11-12H2,1H3
InChIKeyTUHGEJAOZUWJGE-UHFFFAOYSA-N
MW304.46 g/mol
LogP3.16
Rot. Bonds3

About (2-methylsulfanylphenyl)-(2-pyrrolidin-2-ylpiperidin-1-yl)methanone

(2-methylsulfanylphenyl)-(2-pyrrolidin-2-ylpiperidin-1-yl)methanone (PubChem CID 79213916) has the molecular formula C17H24N2OS and a molecular weight of 304.46 g/mol. Its IUPAC name is (2-methylsulfanylphenyl)-(2-pyrrolidin-2-ylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name(2-methylsulfanylphenyl)-(2-pyrrolidin-2-ylpiperidin-1-yl)methanone
PubChem CID79213916
Molecular FormulaC17H24N2OS
Molecular Weight304.46 g/mol
Exact Mass304.16
IUPAC Name(2-methylsulfanylphenyl)-(2-pyrrolidin-2-ylpiperidin-1-yl)methanone
SMILESCSc1ccccc1C(=O)N1CCCCC1C1CCCN1
InChIInChI=1S/C17H24N2OS/c1-21-16-10-3-2-7-13(16)17(20)19-12-5-4-9-15(19)14-8-6-11-18-14/h2-3,7,10,14-15,18H,4-6,8-9,11-12H2,1H3
InChIKeyTUHGEJAOZUWJGE-UHFFFAOYSA-N
XLogP3.16
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.46
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2-iodophenyl)-(2-pyrrolidin-2-ylpiperidin-1-yl)methanone
CID 63256547
(2,3-difluorophenyl)-(2-pyrrolidin-2-ylpiperidin-1-yl)methanone
CID 63256799
(4aR,8aS)-4-(2-methylsulfanylbenzoyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one
CID 99841195
(2-fluoro-3-methylphenyl)-(2-pyrrolidin-2-ylpyrrolidin-1-yl)methanone
CID 81477265
(3-chloro-2-fluorophenyl)-(2-pyrrolidin-2-ylpyrrolidin-1-yl)methanone
CID 81265009
1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(2-methylsulfanylphenyl)methanone
CID 102680149
(2,6-dihydroxyphenyl)-(2-pyrrolidin-2-ylpiperidin-1-yl)methanone
CID 107690258
[2-(chloromethyl)azepan-1-yl]-(2-methylsulfanylphenyl)methanone
CID 116639289
(1-propan-2-ylpyrrol-2-yl)-(2-pyrrolidin-2-ylpiperidin-1-yl)methanone
CID 63256233
(2-chloro-4-fluorophenyl)-(2-pyrrolidin-2-ylpiperidin-1-yl)methanone
CID 63256766
[2-(2-chloroethyl)piperidin-1-yl]-(2-methylsulfanylphenyl)methanone
CID 79205658
(5-chloro-2-hydroxyphenyl)-(2-pyrrolidin-2-ylpiperidin-1-yl)methanone
CID 63256807

Frequently Asked Questions

What is the IUPAC name of (2-methylsulfanylphenyl)-(2-pyrrolidin-2-ylpiperidin-1-yl)methanone?
The IUPAC name of (2-methylsulfanylphenyl)-(2-pyrrolidin-2-ylpiperidin-1-yl)methanone (CID 79213916) is (2-methylsulfanylphenyl)-(2-pyrrolidin-2-ylpiperidin-1-yl)methanone.
What is the SMILES notation for (2-methylsulfanylphenyl)-(2-pyrrolidin-2-ylpiperidin-1-yl)methanone?
The canonical SMILES for (2-methylsulfanylphenyl)-(2-pyrrolidin-2-ylpiperidin-1-yl)methanone is CSc1ccccc1C(=O)N1CCCCC1C1CCCN1.
What is the InChIKey of (2-methylsulfanylphenyl)-(2-pyrrolidin-2-ylpiperidin-1-yl)methanone?
The InChIKey is TUHGEJAOZUWJGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2OS/c1-21-16-10-3-2-7-13(16)17(20)19-12-5-4-9-15(19)14-8-6-11-18-14/h2-3,7,10,14-15,18H,4-6,8-9,11-12H2,1H3.
What are the key properties of (2-methylsulfanylphenyl)-(2-pyrrolidin-2-ylpiperidin-1-yl)methanone?
(2-methylsulfanylphenyl)-(2-pyrrolidin-2-ylpiperidin-1-yl)methanone has a molecular weight of 304.46 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylsulfanylphenyl)-(2-pyrrolidin-2-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 79213916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).