1-[3-(3-chlorophenyl)-4-(4-cyclopropyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-3-(4-ethylsulfonylphenyl)propan-1-one

C27H29ClN2O3S2 — CID 158995321

IUPAC1-[3-(3-chlorophenyl)-4-(4-cyclopropyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-3-(4-ethylsulfonylphenyl)propan-1-one
SMILESCCS(=O)(=O)c1ccc(CCC(=O)N2CC(c3cccc(Cl)c3)C(c3nc(C4CC4)cs3)C2)cc1
InChIInChI=1S/C27H29ClN2O3S2/c1-2-35(32,33)22-11-6-18(7-12-22)8-13-26(31)30-15-23(20-4-3-5-21(28)14-20)24(16-30)27-29-25(17-34-27)19-9-10-19/h3-7,11-12,14,17,19,23-24H,2,8-10,13,15-16H2,1H3
InChIKeyZDDUZAAEKWJBKJ-UHFFFAOYSA-N
MW529.13 g/mol
LogP5.81
Rot. Bonds8

About 1-[3-(3-chlorophenyl)-4-(4-cyclopropyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-3-(4-ethylsulfonylphenyl)propan-1-one

1-[3-(3-chlorophenyl)-4-(4-cyclopropyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-3-(4-ethylsulfonylphenyl)propan-1-one (PubChem CID 158995321) has the molecular formula C27H29ClN2O3S2 and a molecular weight of 529.13 g/mol. Its IUPAC name is 1-[3-(3-chlorophenyl)-4-(4-cyclopropyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-3-(4-ethylsulfonylphenyl)propan-1-one.

Molecular Properties

Compound Name1-[3-(3-chlorophenyl)-4-(4-cyclopropyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-3-(4-ethylsulfonylphenyl)propan-1-one
PubChem CID158995321
Molecular FormulaC27H29ClN2O3S2
Molecular Weight529.13 g/mol
Exact Mass528.13
IUPAC Name1-[3-(3-chlorophenyl)-4-(4-cyclopropyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-3-(4-ethylsulfonylphenyl)propan-1-one
SMILESCCS(=O)(=O)c1ccc(CCC(=O)N2CC(c3cccc(Cl)c3)C(c3nc(C4CC4)cs3)C2)cc1
InChIInChI=1S/C27H29ClN2O3S2/c1-2-35(32,33)22-11-6-18(7-12-22)8-13-26(31)30-15-23(20-4-3-5-21(28)14-20)24(16-30)27-29-25(17-34-27)19-9-10-19/h3-7,11-12,14,17,19,23-24H,2,8-10,13,15-16H2,1H3
InChIKeyZDDUZAAEKWJBKJ-UHFFFAOYSA-N
XLogP5.81
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.13
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-chlorophenyl)-4-(4-cyclopropyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-3-(4-ethylsulfonylphenyl)propan-1-one?
The IUPAC name of 1-[3-(3-chlorophenyl)-4-(4-cyclopropyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-3-(4-ethylsulfonylphenyl)propan-1-one (CID 158995321) is 1-[3-(3-chlorophenyl)-4-(4-cyclopropyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-3-(4-ethylsulfonylphenyl)propan-1-one.
What is the SMILES notation for 1-[3-(3-chlorophenyl)-4-(4-cyclopropyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-3-(4-ethylsulfonylphenyl)propan-1-one?
The canonical SMILES for 1-[3-(3-chlorophenyl)-4-(4-cyclopropyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-3-(4-ethylsulfonylphenyl)propan-1-one is CCS(=O)(=O)c1ccc(CCC(=O)N2CC(c3cccc(Cl)c3)C(c3nc(C4CC4)cs3)C2)cc1.
What is the InChIKey of 1-[3-(3-chlorophenyl)-4-(4-cyclopropyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-3-(4-ethylsulfonylphenyl)propan-1-one?
The InChIKey is ZDDUZAAEKWJBKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN2O3S2/c1-2-35(32,33)22-11-6-18(7-12-22)8-13-26(31)30-15-23(20-4-3-5-21(28)14-20)24(16-30)27-29-25(17-34-27)19-9-10-19/h3-7,11-12,14,17,19,23-24H,2,8-10,13,15-16H2,1H3.
What are the key properties of 1-[3-(3-chlorophenyl)-4-(4-cyclopropyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-3-(4-ethylsulfonylphenyl)propan-1-one?
1-[3-(3-chlorophenyl)-4-(4-cyclopropyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-3-(4-ethylsulfonylphenyl)propan-1-one has a molecular weight of 529.13 g/mol, XLogP of 5.81, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-chlorophenyl)-4-(4-cyclopropyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-3-(4-ethylsulfonylphenyl)propan-1-one is sourced from PubChem (CID 158995321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).