[(3S)-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-(2-methylsulfanylphenyl)methanone

C17H25N3OS — CID 125170268

IUPAC[(3S)-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-(2-methylsulfanylphenyl)methanone
SMILESCSc1ccccc1C(=O)N1CC[C@H](N2CCN(C)CC2)C1
InChIInChI=1S/C17H25N3OS/c1-18-9-11-19(12-10-18)14-7-8-20(13-14)17(21)15-5-3-4-6-16(15)22-2/h3-6,14H,7-13H2,1-2H3/t14-/m0/s1
InChIKeyWHRMASJIJCIAIX-AWEZNQCLSA-N
MW319.47 g/mol
LogP1.87
Rot. Bonds3

About [(3S)-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-(2-methylsulfanylphenyl)methanone

[(3S)-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-(2-methylsulfanylphenyl)methanone (PubChem CID 125170268) has the molecular formula C17H25N3OS and a molecular weight of 319.47 g/mol. Its IUPAC name is [(3S)-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-(2-methylsulfanylphenyl)methanone.

Molecular Properties

Compound Name[(3S)-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-(2-methylsulfanylphenyl)methanone
PubChem CID125170268
Molecular FormulaC17H25N3OS
Molecular Weight319.47 g/mol
Exact Mass319.17
IUPAC Name[(3S)-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-(2-methylsulfanylphenyl)methanone
SMILESCSc1ccccc1C(=O)N1CC[C@H](N2CCN(C)CC2)C1
InChIInChI=1S/C17H25N3OS/c1-18-9-11-19(12-10-18)14-7-8-20(13-14)17(21)15-5-3-4-6-16(15)22-2/h3-6,14H,7-13H2,1-2H3/t14-/m0/s1
InChIKeyWHRMASJIJCIAIX-AWEZNQCLSA-N
XLogP1.87
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.47
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2-methylsulfanylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120996871
(4-amino-3-methylpiperidin-1-yl)-(2-methylsulfanylphenyl)methanone;hydrochloride
CID 119592341
[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-(2-methylsulfanylphenyl)methanone
CID 45226774
1-(2-methylsulfanylbenzoyl)piperidine-4-carbonitrile
CID 28665910
1-(2-methylsulfanylbenzoyl)piperidine-3-carbothioamide
CID 79215136
(2-methylsulfanylphenyl)-[4-(4-pyridin-4-yloxypiperidin-1-yl)piperidin-1-yl]methanone
CID 90617133
[3-(aminomethyl)piperidin-1-yl]-(2-methylsulfanylphenyl)methanone
CID 79217119
(2-iodophenyl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone
CID 62947262
(2-methylphenyl)-(3-morpholin-4-ylpyrrolidin-1-yl)methanone
CID 110472085
[4-(dimethylamino)phenyl]-[(3S)-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methanone
CID 99948127
2-[(2-methylphenyl)methylsulfanyl]-1-[(3R)-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]ethanone
CID 125165105
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(2-sulfanylphenyl)methanone
CID 107032362

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-(2-methylsulfanylphenyl)methanone?
The IUPAC name of [(3S)-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-(2-methylsulfanylphenyl)methanone (CID 125170268) is [(3S)-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-(2-methylsulfanylphenyl)methanone.
What is the SMILES notation for [(3S)-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-(2-methylsulfanylphenyl)methanone?
The canonical SMILES for [(3S)-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-(2-methylsulfanylphenyl)methanone is CSc1ccccc1C(=O)N1CC[C@H](N2CCN(C)CC2)C1.
What is the InChIKey of [(3S)-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-(2-methylsulfanylphenyl)methanone?
The InChIKey is WHRMASJIJCIAIX-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H25N3OS/c1-18-9-11-19(12-10-18)14-7-8-20(13-14)17(21)15-5-3-4-6-16(15)22-2/h3-6,14H,7-13H2,1-2H3/t14-/m0/s1.
What are the key properties of [(3S)-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-(2-methylsulfanylphenyl)methanone?
[(3S)-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-(2-methylsulfanylphenyl)methanone has a molecular weight of 319.47 g/mol, XLogP of 1.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-(2-methylsulfanylphenyl)methanone is sourced from PubChem (CID 125170268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).