(4R)-4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1-(3-methylsulfanylphenyl)pyrrolidin-2-one

C22H24ClN3O2S — CID 34365838

IUPAC(4R)-4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1-(3-methylsulfanylphenyl)pyrrolidin-2-one
SMILESCSc1cccc(N2C[C@H](C(=O)N3CCN(c4cccc(Cl)c4)CC3)CC2=O)c1
InChIInChI=1S/C22H24ClN3O2S/c1-29-20-7-3-6-19(14-20)26-15-16(12-21(26)27)22(28)25-10-8-24(9-11-25)18-5-2-4-17(23)13-18/h2-7,13-14,16H,8-12,15H2,1H3/t16-/m1/s1
InChIKeyKTHVZNCNALGZIG-MRXNPFEDSA-N
MW429.97 g/mol
LogP3.76
Rot. Bonds4

About (4R)-4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1-(3-methylsulfanylphenyl)pyrrolidin-2-one

(4R)-4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1-(3-methylsulfanylphenyl)pyrrolidin-2-one (PubChem CID 34365838) has the molecular formula C22H24ClN3O2S and a molecular weight of 429.97 g/mol. Its IUPAC name is (4R)-4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1-(3-methylsulfanylphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(4R)-4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1-(3-methylsulfanylphenyl)pyrrolidin-2-one
PubChem CID34365838
Molecular FormulaC22H24ClN3O2S
Molecular Weight429.97 g/mol
Exact Mass429.13
IUPAC Name(4R)-4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1-(3-methylsulfanylphenyl)pyrrolidin-2-one
SMILESCSc1cccc(N2C[C@H](C(=O)N3CCN(c4cccc(Cl)c4)CC3)CC2=O)c1
InChIInChI=1S/C22H24ClN3O2S/c1-29-20-7-3-6-19(14-20)26-15-16(12-21(26)27)22(28)25-10-8-24(9-11-25)18-5-2-4-17(23)13-18/h2-7,13-14,16H,8-12,15H2,1H3/t16-/m1/s1
InChIKeyKTHVZNCNALGZIG-MRXNPFEDSA-N
XLogP3.76
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.97
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4S)-4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1-(3-methoxyphenyl)pyrrolidin-2-one
CID 8550212
4-(4-acetyl-1,4-diazepane-1-carbonyl)-1-(3-chlorophenyl)pyrrolidin-2-one
CID 134035368
(4S)-1-(3-chlorophenyl)-4-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 29134624
4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1-(2-methoxyphenyl)pyrrolidin-2-one
CID 24680226
1-(3-fluorophenyl)-4-[4-(3-methylphenyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 113190156
4-[3-(methylamino)piperidine-1-carbonyl]-1-(3-methylsulfanylphenyl)pyrrolidin-2-one
CID 119490119
(3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 2433248
4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1-(2-methoxy-5-methylphenyl)pyrrolidin-2-one
CID 17191849
4-[4-(5-chloro-2-fluorobenzoyl)piperazine-1-carbonyl]-1-(4-methylsulfanylphenyl)pyrrolidin-2-one
CID 46470880
1-(3-bromophenyl)-4-[4-(3-methylphenyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 46587894
1-(3-chlorophenyl)-4-[4-(3-methylbenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 55575327
1-(4-chloro-2-methylphenyl)-4-(4-phenylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 113187702

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1-(3-methylsulfanylphenyl)pyrrolidin-2-one?
The IUPAC name of (4R)-4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1-(3-methylsulfanylphenyl)pyrrolidin-2-one (CID 34365838) is (4R)-4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1-(3-methylsulfanylphenyl)pyrrolidin-2-one.
What is the SMILES notation for (4R)-4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1-(3-methylsulfanylphenyl)pyrrolidin-2-one?
The canonical SMILES for (4R)-4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1-(3-methylsulfanylphenyl)pyrrolidin-2-one is CSc1cccc(N2C[C@H](C(=O)N3CCN(c4cccc(Cl)c4)CC3)CC2=O)c1.
What is the InChIKey of (4R)-4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1-(3-methylsulfanylphenyl)pyrrolidin-2-one?
The InChIKey is KTHVZNCNALGZIG-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H24ClN3O2S/c1-29-20-7-3-6-19(14-20)26-15-16(12-21(26)27)22(28)25-10-8-24(9-11-25)18-5-2-4-17(23)13-18/h2-7,13-14,16H,8-12,15H2,1H3/t16-/m1/s1.
What are the key properties of (4R)-4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1-(3-methylsulfanylphenyl)pyrrolidin-2-one?
(4R)-4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1-(3-methylsulfanylphenyl)pyrrolidin-2-one has a molecular weight of 429.97 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1-(3-methylsulfanylphenyl)pyrrolidin-2-one is sourced from PubChem (CID 34365838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).