(2S)-N-(4-tert-butyl-1,3-thiazol-2-yl)-1-(4-chlorophenyl)pyrrolidine-2-carboxamide

C18H22ClN3OS — CID 88530997

IUPAC(2S)-N-(4-tert-butyl-1,3-thiazol-2-yl)-1-(4-chlorophenyl)pyrrolidine-2-carboxamide
SMILESCC(C)(C)c1csc(NC(=O)[C@@H]2CCCN2c2ccc(Cl)cc2)n1
InChIInChI=1S/C18H22ClN3OS/c1-18(2,3)15-11-24-17(20-15)21-16(23)14-5-4-10-22(14)13-8-6-12(19)7-9-13/h6-9,11,14H,4-5,10H2,1-3H3,(H,20,21,23)/t14-/m0/s1
InChIKeyKYRBAURYEDEYRC-AWEZNQCLSA-N
MW363.91 g/mol
LogP4.70
Rot. Bonds3

About (2S)-N-(4-tert-butyl-1,3-thiazol-2-yl)-1-(4-chlorophenyl)pyrrolidine-2-carboxamide

(2S)-N-(4-tert-butyl-1,3-thiazol-2-yl)-1-(4-chlorophenyl)pyrrolidine-2-carboxamide (PubChem CID 88530997) has the molecular formula C18H22ClN3OS and a molecular weight of 363.91 g/mol. Its IUPAC name is (2S)-N-(4-tert-butyl-1,3-thiazol-2-yl)-1-(4-chlorophenyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(4-tert-butyl-1,3-thiazol-2-yl)-1-(4-chlorophenyl)pyrrolidine-2-carboxamide
PubChem CID88530997
Molecular FormulaC18H22ClN3OS
Molecular Weight363.91 g/mol
Exact Mass363.12
IUPAC Name(2S)-N-(4-tert-butyl-1,3-thiazol-2-yl)-1-(4-chlorophenyl)pyrrolidine-2-carboxamide
SMILESCC(C)(C)c1csc(NC(=O)[C@@H]2CCCN2c2ccc(Cl)cc2)n1
InChIInChI=1S/C18H22ClN3OS/c1-18(2,3)15-11-24-17(20-15)21-16(23)14-5-4-10-22(14)13-8-6-12(19)7-9-13/h6-9,11,14H,4-5,10H2,1-3H3,(H,20,21,23)/t14-/m0/s1
InChIKeyKYRBAURYEDEYRC-AWEZNQCLSA-N
XLogP4.70
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.91
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2-Chloro-phenylamino)-thiazol-4-yl]-pyrrolidin-1-yl-methanone
CID 656219
N-[5-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]hexanamide
CID 11958492
N-[5-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]-2-methylbutanamide
CID 11958617
N-[5-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]pent-4-enamide
CID 11958618
N-[5-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]pentanamide
CID 11958619
N-[5-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]butanamide
CID 11958620
2-(2-(3-(4-chlorophenyl)ureido)thiazol-4-yl)-N-cyclopentylacetamide
CID 18567584
2-(N-(4-tert-butyl-1,3-thiazol-2-yl)-4-chloroanilino)-N-methylpropanamide
CID 44522333
[2-(4-Chloroanilino)-1,3-thiazol-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 71818278
[2-(4-Chloro-2-fluoroanilino)-1,3-thiazol-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 71818280
1-(4-Tert-butyl-1,3-thiazol-2-yl)-3-(4-chlorophenyl)urea
CID 2805113
[2-(2-Chloroanilino)-1,3-thiazol-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 71818279

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-tert-butyl-1,3-thiazol-2-yl)-1-(4-chlorophenyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-(4-tert-butyl-1,3-thiazol-2-yl)-1-(4-chlorophenyl)pyrrolidine-2-carboxamide (CID 88530997) is (2S)-N-(4-tert-butyl-1,3-thiazol-2-yl)-1-(4-chlorophenyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-(4-tert-butyl-1,3-thiazol-2-yl)-1-(4-chlorophenyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-(4-tert-butyl-1,3-thiazol-2-yl)-1-(4-chlorophenyl)pyrrolidine-2-carboxamide is CC(C)(C)c1csc(NC(=O)[C@@H]2CCCN2c2ccc(Cl)cc2)n1.
What is the InChIKey of (2S)-N-(4-tert-butyl-1,3-thiazol-2-yl)-1-(4-chlorophenyl)pyrrolidine-2-carboxamide?
The InChIKey is KYRBAURYEDEYRC-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H22ClN3OS/c1-18(2,3)15-11-24-17(20-15)21-16(23)14-5-4-10-22(14)13-8-6-12(19)7-9-13/h6-9,11,14H,4-5,10H2,1-3H3,(H,20,21,23)/t14-/m0/s1.
What are the key properties of (2S)-N-(4-tert-butyl-1,3-thiazol-2-yl)-1-(4-chlorophenyl)pyrrolidine-2-carboxamide?
(2S)-N-(4-tert-butyl-1,3-thiazol-2-yl)-1-(4-chlorophenyl)pyrrolidine-2-carboxamide has a molecular weight of 363.91 g/mol, XLogP of 4.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-tert-butyl-1,3-thiazol-2-yl)-1-(4-chlorophenyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 88530997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).