2-[(2-methylphenyl)methylsulfanyl]-1-[(3R)-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]ethanone

C19H29N3OS — CID 125165105

IUPAC2-[(2-methylphenyl)methylsulfanyl]-1-[(3R)-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]ethanone
SMILESCc1ccccc1CSCC(=O)N1CC[C@@H](N2CCN(C)CC2)C1
InChIInChI=1S/C19H29N3OS/c1-16-5-3-4-6-17(16)14-24-15-19(23)22-8-7-18(13-22)21-11-9-20(2)10-12-21/h3-6,18H,7-15H2,1-2H3/t18-/m1/s1
InChIKeyCHAPXUKETPQLCK-GOSISDBHSA-N
MW347.53 g/mol
LogP2.08
Rot. Bonds5

About 2-[(2-methylphenyl)methylsulfanyl]-1-[(3R)-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]ethanone

2-[(2-methylphenyl)methylsulfanyl]-1-[(3R)-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]ethanone (PubChem CID 125165105) has the molecular formula C19H29N3OS and a molecular weight of 347.53 g/mol. Its IUPAC name is 2-[(2-methylphenyl)methylsulfanyl]-1-[(3R)-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(2-methylphenyl)methylsulfanyl]-1-[(3R)-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]ethanone
PubChem CID125165105
Molecular FormulaC19H29N3OS
Molecular Weight347.53 g/mol
Exact Mass347.20
IUPAC Name2-[(2-methylphenyl)methylsulfanyl]-1-[(3R)-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]ethanone
SMILESCc1ccccc1CSCC(=O)N1CC[C@@H](N2CCN(C)CC2)C1
InChIInChI=1S/C19H29N3OS/c1-16-5-3-4-6-17(16)14-24-15-19(23)22-8-7-18(13-22)21-11-9-20(2)10-12-21/h3-6,18H,7-15H2,1-2H3/t18-/m1/s1
InChIKeyCHAPXUKETPQLCK-GOSISDBHSA-N
XLogP2.08
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.53
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-2-[(2-methylphenyl)methylsulfanyl]ethanone
CID 131919044
4-(1,3-dihydroisoindol-2-yl)-1-[(3S)-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]butan-1-one
CID 99974370
[(3S)-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-(2-methylsulfanylphenyl)methanone
CID 125170268
(3S)-N-[4-(2-methylphenyl)phenyl]-3-(4-methylpiperazin-1-yl)pyrrolidine-1-carboxamide
CID 125179316
1-(4-cyclopentylpiperazin-1-yl)-2-(2-methylphenyl)ethanone
CID 110708909
1-[3-(2-methylphenyl)propyl]-3-(4-methylpiperazin-1-yl)azepane
CID 166204017
1-(4-cyclopentylpiperazin-1-yl)-2-(naphthalen-1-ylmethylsulfanyl)ethanone
CID 18456285
1-(4-cyclohexylpiperazin-1-yl)-2-(2-methylphenyl)ethanone
CID 17145729
(3R)-3-(4-methylpiperazin-1-yl)-N-(2-naphthalen-2-ylethyl)pyrrolidine-1-carboxamide
CID 126425758
2-benzylsulfanyl-1-[(3R)-3-(triazol-2-yl)pyrrolidin-1-yl]ethanone
CID 124892125
1-(4-chloro-3-methylpiperidin-1-yl)-3-(2-methylphenyl)propan-1-one
CID 114683007
2-[(2-methylphenyl)methylsulfanyl]-N-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]acetamide
CID 118782853

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylphenyl)methylsulfanyl]-1-[(3R)-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-[(2-methylphenyl)methylsulfanyl]-1-[(3R)-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]ethanone (CID 125165105) is 2-[(2-methylphenyl)methylsulfanyl]-1-[(3R)-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-[(2-methylphenyl)methylsulfanyl]-1-[(3R)-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-[(2-methylphenyl)methylsulfanyl]-1-[(3R)-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]ethanone is Cc1ccccc1CSCC(=O)N1CC[C@@H](N2CCN(C)CC2)C1.
What is the InChIKey of 2-[(2-methylphenyl)methylsulfanyl]-1-[(3R)-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]ethanone?
The InChIKey is CHAPXUKETPQLCK-GOSISDBHSA-N. The full InChI is InChI=1S/C19H29N3OS/c1-16-5-3-4-6-17(16)14-24-15-19(23)22-8-7-18(13-22)21-11-9-20(2)10-12-21/h3-6,18H,7-15H2,1-2H3/t18-/m1/s1.
What are the key properties of 2-[(2-methylphenyl)methylsulfanyl]-1-[(3R)-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]ethanone?
2-[(2-methylphenyl)methylsulfanyl]-1-[(3R)-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]ethanone has a molecular weight of 347.53 g/mol, XLogP of 2.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylphenyl)methylsulfanyl]-1-[(3R)-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 125165105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).