(4S)-1-(4-chlorophenyl)-4-[4-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)piperidine-1-carbonyl]pyrrolidin-2-one

C20H24ClN3O2S2 — CID 97105037

IUPAC(4S)-1-(4-chlorophenyl)-4-[4-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)piperidine-1-carbonyl]pyrrolidin-2-one
SMILESO=C([C@H]1CC(=O)N(c2ccc(Cl)cc2)C1)N1CCC(CSC2=NCCS2)CC1
InChIInChI=1S/C20H24ClN3O2S2/c21-16-1-3-17(4-2-16)24-12-15(11-18(24)25)19(26)23-8-5-14(6-9-23)13-28-20-22-7-10-27-20/h1-4,14-15H,5-13H2/t15-/m0/s1
InChIKeyQFDQTYAEOXACGZ-HNNXBMFYSA-N
MW438.02 g/mol
LogP3.77
Rot. Bonds4

About (4S)-1-(4-chlorophenyl)-4-[4-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)piperidine-1-carbonyl]pyrrolidin-2-one

(4S)-1-(4-chlorophenyl)-4-[4-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)piperidine-1-carbonyl]pyrrolidin-2-one (PubChem CID 97105037) has the molecular formula C20H24ClN3O2S2 and a molecular weight of 438.02 g/mol. Its IUPAC name is (4S)-1-(4-chlorophenyl)-4-[4-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)piperidine-1-carbonyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-1-(4-chlorophenyl)-4-[4-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)piperidine-1-carbonyl]pyrrolidin-2-one
PubChem CID97105037
Molecular FormulaC20H24ClN3O2S2
Molecular Weight438.02 g/mol
Exact Mass437.10
IUPAC Name(4S)-1-(4-chlorophenyl)-4-[4-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)piperidine-1-carbonyl]pyrrolidin-2-one
SMILESO=C([C@H]1CC(=O)N(c2ccc(Cl)cc2)C1)N1CCC(CSC2=NCCS2)CC1
InChIInChI=1S/C20H24ClN3O2S2/c21-16-1-3-17(4-2-16)24-12-15(11-18(24)25)19(26)23-8-5-14(6-9-23)13-28-20-22-7-10-27-20/h1-4,14-15H,5-13H2/t15-/m0/s1
InChIKeyQFDQTYAEOXACGZ-HNNXBMFYSA-N
XLogP3.77
TPSA52.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.02
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S)-1-(4-chlorophenyl)-4-[4-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)piperidine-1-carbonyl]pyrrolidin-2-one?
The IUPAC name of (4S)-1-(4-chlorophenyl)-4-[4-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)piperidine-1-carbonyl]pyrrolidin-2-one (CID 97105037) is (4S)-1-(4-chlorophenyl)-4-[4-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)piperidine-1-carbonyl]pyrrolidin-2-one.
What is the SMILES notation for (4S)-1-(4-chlorophenyl)-4-[4-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)piperidine-1-carbonyl]pyrrolidin-2-one?
The canonical SMILES for (4S)-1-(4-chlorophenyl)-4-[4-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)piperidine-1-carbonyl]pyrrolidin-2-one is O=C([C@H]1CC(=O)N(c2ccc(Cl)cc2)C1)N1CCC(CSC2=NCCS2)CC1.
What is the InChIKey of (4S)-1-(4-chlorophenyl)-4-[4-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)piperidine-1-carbonyl]pyrrolidin-2-one?
The InChIKey is QFDQTYAEOXACGZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H24ClN3O2S2/c21-16-1-3-17(4-2-16)24-12-15(11-18(24)25)19(26)23-8-5-14(6-9-23)13-28-20-22-7-10-27-20/h1-4,14-15H,5-13H2/t15-/m0/s1.
What are the key properties of (4S)-1-(4-chlorophenyl)-4-[4-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)piperidine-1-carbonyl]pyrrolidin-2-one?
(4S)-1-(4-chlorophenyl)-4-[4-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)piperidine-1-carbonyl]pyrrolidin-2-one has a molecular weight of 438.02 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-(4-chlorophenyl)-4-[4-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)piperidine-1-carbonyl]pyrrolidin-2-one is sourced from PubChem (CID 97105037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).