(2-methylsulfanylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone

C16H23N3OS — CID 120996871

IUPAC(2-methylsulfanylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
SMILESCSc1ccccc1C(=O)N1CCC(N2CCNCC2)C1
InChIInChI=1S/C16H23N3OS/c1-21-15-5-3-2-4-14(15)16(20)19-9-6-13(12-19)18-10-7-17-8-11-18/h2-5,13,17H,6-12H2,1H3
InChIKeyBUXUAXVJEAKMJQ-UHFFFAOYSA-N
MW305.45 g/mol
LogP1.53
Rot. Bonds3

About (2-methylsulfanylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone

(2-methylsulfanylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone (PubChem CID 120996871) has the molecular formula C16H23N3OS and a molecular weight of 305.45 g/mol. Its IUPAC name is (2-methylsulfanylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name(2-methylsulfanylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
PubChem CID120996871
Molecular FormulaC16H23N3OS
Molecular Weight305.45 g/mol
Exact Mass305.16
IUPAC Name(2-methylsulfanylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
SMILESCSc1ccccc1C(=O)N1CCC(N2CCNCC2)C1
InChIInChI=1S/C16H23N3OS/c1-21-15-5-3-2-4-14(15)16(20)19-9-6-13(12-19)18-10-7-17-8-11-18/h2-5,13,17H,6-12H2,1H3
InChIKeyBUXUAXVJEAKMJQ-UHFFFAOYSA-N
XLogP1.53
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.45
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(3S)-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-(2-methylsulfanylphenyl)methanone
CID 125170268
(2-bromophenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120995656
(2-chloro-5-methylsulfanylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120997116
[2-(2-methoxyethoxy)phenyl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120994646
N-methyl-N-[2-(3-piperazin-1-ylpyrrolidine-1-carbonyl)phenyl]cyclopropanecarboxamide;hydrochloride
CID 120995494
(5-methyl-1-phenylpyrazol-4-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120995115
(4-amino-3-methylpiperidin-1-yl)-(2-methylsulfanylphenyl)methanone;hydrochloride
CID 119592341
(4-chloro-2-fluorophenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120995650
(2-chloro-5-phenylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120997706
2,3-dihydro-1,4-benzodioxin-5-yl-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120997730
(5-chloro-2-ethylsulfanylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120997656
3-methyl-7-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-1,3-benzoxazol-2-one
CID 120997883

Frequently Asked Questions

What is the IUPAC name of (2-methylsulfanylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone?
The IUPAC name of (2-methylsulfanylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone (CID 120996871) is (2-methylsulfanylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone.
What is the SMILES notation for (2-methylsulfanylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone?
The canonical SMILES for (2-methylsulfanylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone is CSc1ccccc1C(=O)N1CCC(N2CCNCC2)C1.
What is the InChIKey of (2-methylsulfanylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone?
The InChIKey is BUXUAXVJEAKMJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3OS/c1-21-15-5-3-2-4-14(15)16(20)19-9-6-13(12-19)18-10-7-17-8-11-18/h2-5,13,17H,6-12H2,1H3.
What are the key properties of (2-methylsulfanylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone?
(2-methylsulfanylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone has a molecular weight of 305.45 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylsulfanylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 120996871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).