(2R)-1-[2-(2,3-dichloroanilino)-1,3-thiazole-4-carbonyl]-N-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2-carboxamide

C20H22Cl2N4O3S — CID 93306573

IUPAC(2R)-1-[2-(2,3-dichloroanilino)-1,3-thiazole-4-carbonyl]-N-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2-carboxamide
SMILESO=C(NC[C@@H]1CCCO1)[C@H]1CCCN1C(=O)c1csc(Nc2cccc(Cl)c2Cl)n1
InChIInChI=1S/C20H22Cl2N4O3S/c21-13-5-1-6-14(17(13)22)24-20-25-15(11-30-20)19(28)26-8-2-7-16(26)18(27)23-10-12-4-3-9-29-12/h1,5-6,11-12,16H,2-4,7-10H2,(H,23,27)(H,24,25)/t12-,16+/m0/s1
InChIKeyLOPZOHLLROYUAL-BLLLJJGKSA-N
MW469.39 g/mol
LogP4.09
Rot. Bonds6

About (2R)-1-[2-(2,3-dichloroanilino)-1,3-thiazole-4-carbonyl]-N-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2-carboxamide

(2R)-1-[2-(2,3-dichloroanilino)-1,3-thiazole-4-carbonyl]-N-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2-carboxamide (PubChem CID 93306573) has the molecular formula C20H22Cl2N4O3S and a molecular weight of 469.39 g/mol. Its IUPAC name is (2R)-1-[2-(2,3-dichloroanilino)-1,3-thiazole-4-carbonyl]-N-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-[2-(2,3-dichloroanilino)-1,3-thiazole-4-carbonyl]-N-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2-carboxamide
PubChem CID93306573
Molecular FormulaC20H22Cl2N4O3S
Molecular Weight469.39 g/mol
Exact Mass468.08
IUPAC Name(2R)-1-[2-(2,3-dichloroanilino)-1,3-thiazole-4-carbonyl]-N-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2-carboxamide
SMILESO=C(NC[C@@H]1CCCO1)[C@H]1CCCN1C(=O)c1csc(Nc2cccc(Cl)c2Cl)n1
InChIInChI=1S/C20H22Cl2N4O3S/c21-13-5-1-6-14(17(13)22)24-20-25-15(11-30-20)19(28)26-8-2-7-16(26)18(27)23-10-12-4-3-9-29-12/h1,5-6,11-12,16H,2-4,7-10H2,(H,23,27)(H,24,25)/t12-,16+/m0/s1
InChIKeyLOPZOHLLROYUAL-BLLLJJGKSA-N
XLogP4.09
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.39
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3R)-1-[2-(2-methoxyanilino)-1,3-thiazole-4-carbonyl]-N-[[(2S)-oxolan-2-yl]methyl]piperidine-3-carboxamide
CID 93306736
(3S)-1-[2-(3-methylanilino)-1,3-thiazole-4-carbonyl]-N-[[(2S)-oxolan-2-yl]methyl]piperidine-3-carboxamide
CID 93305267
(2S)-1-[2-(3,4-dichloroanilino)-1,3-thiazole-4-carbonyl]-N-(2-methylpropyl)piperidine-2-carboxamide
CID 93143143
(2R)-1-[2-(5-chloro-2-methylanilino)-1,3-thiazole-4-carbonyl]-N-(pyridin-4-ylmethyl)piperidine-2-carboxamide
CID 93307139
1-[2-(5-chloro-2-methylanilino)-1,3-thiazole-4-carbonyl]-N-(pyridin-3-ylmethyl)piperidine-2-carboxamide
CID 46137292
(2R)-1-[2-(3-methoxyanilino)-1,3-thiazole-4-carbonyl]-N-(2-methoxyethyl)piperidine-2-carboxamide
CID 93305294
(2S)-1-[2-(3-methoxyanilino)-1,3-thiazole-4-carbonyl]-N-(2-methoxyethyl)piperidine-2-carboxamide
CID 93305293
(2S)-1-N-(3-acetylphenyl)-2-N-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-1,2-dicarboxamide
CID 1443364
2-(2-methoxyanilino)-N-methyl-N-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-1,3-thiazole-4-carboxamide
CID 93306448
N-(2-methoxyethyl)-1-[2-[3-(trifluoromethyl)anilino]-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxamide
CID 42813279
1-[2-(4-fluoroanilino)-1,3-thiazole-4-carbonyl]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
CID 42813186
4-N-(2,3-dichlorophenyl)-2-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine
CID 112886962

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[2-(2,3-dichloroanilino)-1,3-thiazole-4-carbonyl]-N-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-1-[2-(2,3-dichloroanilino)-1,3-thiazole-4-carbonyl]-N-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2-carboxamide (CID 93306573) is (2R)-1-[2-(2,3-dichloroanilino)-1,3-thiazole-4-carbonyl]-N-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-1-[2-(2,3-dichloroanilino)-1,3-thiazole-4-carbonyl]-N-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-1-[2-(2,3-dichloroanilino)-1,3-thiazole-4-carbonyl]-N-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2-carboxamide is O=C(NC[C@@H]1CCCO1)[C@H]1CCCN1C(=O)c1csc(Nc2cccc(Cl)c2Cl)n1.
What is the InChIKey of (2R)-1-[2-(2,3-dichloroanilino)-1,3-thiazole-4-carbonyl]-N-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is LOPZOHLLROYUAL-BLLLJJGKSA-N. The full InChI is InChI=1S/C20H22Cl2N4O3S/c21-13-5-1-6-14(17(13)22)24-20-25-15(11-30-20)19(28)26-8-2-7-16(26)18(27)23-10-12-4-3-9-29-12/h1,5-6,11-12,16H,2-4,7-10H2,(H,23,27)(H,24,25)/t12-,16+/m0/s1.
What are the key properties of (2R)-1-[2-(2,3-dichloroanilino)-1,3-thiazole-4-carbonyl]-N-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2-carboxamide?
(2R)-1-[2-(2,3-dichloroanilino)-1,3-thiazole-4-carbonyl]-N-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 469.39 g/mol, XLogP of 4.09, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[2-(2,3-dichloroanilino)-1,3-thiazole-4-carbonyl]-N-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 93306573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).