(2S)-2-(5-phenyl-1,3-thiazol-2-yl)-N-(2,4,6-trichlorophenyl)pyrrolidine-1-carboxamide

C20H16Cl3N3OS — CID 154636965

IUPAC(2S)-2-(5-phenyl-1,3-thiazol-2-yl)-N-(2,4,6-trichlorophenyl)pyrrolidine-1-carboxamide
SMILESO=C(Nc1c(Cl)cc(Cl)cc1Cl)N1CCC[C@H]1c1ncc(-c2ccccc2)s1
InChIInChI=1S/C20H16Cl3N3OS/c21-13-9-14(22)18(15(23)10-13)25-20(27)26-8-4-7-16(26)19-24-11-17(28-19)12-5-2-1-3-6-12/h1-3,5-6,9-11,16H,4,7-8H2,(H,25,27)/t16-/m0/s1
InChIKeyBXOPEDBXIBOOKQ-INIZCTEOSA-N
MW452.79 g/mol
LogP7.14
Rot. Bonds3

About (2S)-2-(5-phenyl-1,3-thiazol-2-yl)-N-(2,4,6-trichlorophenyl)pyrrolidine-1-carboxamide

(2S)-2-(5-phenyl-1,3-thiazol-2-yl)-N-(2,4,6-trichlorophenyl)pyrrolidine-1-carboxamide (PubChem CID 154636965) has the molecular formula C20H16Cl3N3OS and a molecular weight of 452.79 g/mol. Its IUPAC name is (2S)-2-(5-phenyl-1,3-thiazol-2-yl)-N-(2,4,6-trichlorophenyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2S)-2-(5-phenyl-1,3-thiazol-2-yl)-N-(2,4,6-trichlorophenyl)pyrrolidine-1-carboxamide
PubChem CID154636965
Molecular FormulaC20H16Cl3N3OS
Molecular Weight452.79 g/mol
Exact Mass451.01
IUPAC Name(2S)-2-(5-phenyl-1,3-thiazol-2-yl)-N-(2,4,6-trichlorophenyl)pyrrolidine-1-carboxamide
SMILESO=C(Nc1c(Cl)cc(Cl)cc1Cl)N1CCC[C@H]1c1ncc(-c2ccccc2)s1
InChIInChI=1S/C20H16Cl3N3OS/c21-13-9-14(22)18(15(23)10-13)25-20(27)26-8-4-7-16(26)19-24-11-17(28-19)12-5-2-1-3-6-12/h1-3,5-6,9-11,16H,4,7-8H2,(H,25,27)/t16-/m0/s1
InChIKeyBXOPEDBXIBOOKQ-INIZCTEOSA-N
XLogP7.14
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.79
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-(2-(Aminomethyl)thiazol-5-yl)cyclohex-3-enyl)-3-(3-chloro-4-fluorophenyl)-1-(2-(pyrrolidin-1-yl)ethyl)urea
CID 11634329
3-(3-Chloro-4-fluorophenyl)-1-(4-(2-((dimethylamino)methyl)thiazol-5-yl)cyclohex-3-enyl)-1-(2-(pyrrolidin-1-yl)ethyl)urea
CID 11670645
3-(3-Chloro-4-fluorophenyl)-1-(4-(2-cyanothiazol-5-yl)cyclohex-3-enyl)-1-(2-(pyrrolidin-1-yl)ethyl)urea
CID 44424270
TRPV1 antagonist 3
CID 163322232
(2S)-2-(5-phenyl-1,3-thiazol-2-yl)-N-(2-propan-2-ylphenyl)pyrrolidine-1-carboxamide
CID 168281165
(2S)-2-(5-phenyl-1,3-thiazol-2-yl)-N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
CID 168297299
(2S)-2-(5-phenyl-1,3-thiazol-2-yl)-N-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
CID 154636963
(2S)-N-(3-chlorophenyl)-2-(5-phenyl-1,3-thiazol-2-yl)pyrrolidine-1-carboxamide
CID 154636964
(2S)-N-(2-chloro-3-pyridinyl)-2-(5-phenyl-1,3-thiazol-2-yl)pyrrolidine-1-carboxamide
CID 154636969
(2S)-N-(4-fluorophenyl)-2-(5-phenyl-1,3-thiazol-2-yl)pyrrolidine-1-carboxamide
CID 154636976
(2S)-N-(2-chlorophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)pyrrolidine-1-carboxamide
CID 168271171
(2S)-N-(4-chloro-2-nitrophenyl)-2-(5-phenyl-1,3-thiazol-2-yl)pyrrolidine-1-carboxamide
CID 168275441

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(5-phenyl-1,3-thiazol-2-yl)-N-(2,4,6-trichlorophenyl)pyrrolidine-1-carboxamide?
The IUPAC name of (2S)-2-(5-phenyl-1,3-thiazol-2-yl)-N-(2,4,6-trichlorophenyl)pyrrolidine-1-carboxamide (CID 154636965) is (2S)-2-(5-phenyl-1,3-thiazol-2-yl)-N-(2,4,6-trichlorophenyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (2S)-2-(5-phenyl-1,3-thiazol-2-yl)-N-(2,4,6-trichlorophenyl)pyrrolidine-1-carboxamide?
The canonical SMILES for (2S)-2-(5-phenyl-1,3-thiazol-2-yl)-N-(2,4,6-trichlorophenyl)pyrrolidine-1-carboxamide is O=C(Nc1c(Cl)cc(Cl)cc1Cl)N1CCC[C@H]1c1ncc(-c2ccccc2)s1.
What is the InChIKey of (2S)-2-(5-phenyl-1,3-thiazol-2-yl)-N-(2,4,6-trichlorophenyl)pyrrolidine-1-carboxamide?
The InChIKey is BXOPEDBXIBOOKQ-INIZCTEOSA-N. The full InChI is InChI=1S/C20H16Cl3N3OS/c21-13-9-14(22)18(15(23)10-13)25-20(27)26-8-4-7-16(26)19-24-11-17(28-19)12-5-2-1-3-6-12/h1-3,5-6,9-11,16H,4,7-8H2,(H,25,27)/t16-/m0/s1.
What are the key properties of (2S)-2-(5-phenyl-1,3-thiazol-2-yl)-N-(2,4,6-trichlorophenyl)pyrrolidine-1-carboxamide?
(2S)-2-(5-phenyl-1,3-thiazol-2-yl)-N-(2,4,6-trichlorophenyl)pyrrolidine-1-carboxamide has a molecular weight of 452.79 g/mol, XLogP of 7.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(5-phenyl-1,3-thiazol-2-yl)-N-(2,4,6-trichlorophenyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 154636965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).