(2S,4R)-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-[(2-methylpropan-2-yl)oxy]-1-(oxan-4-ylmethyl)pyrrolidine-2-carboxamide

C24H32ClN3O3S — CID 88531001

IUPAC(2S,4R)-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-[(2-methylpropan-2-yl)oxy]-1-(oxan-4-ylmethyl)pyrrolidine-2-carboxamide
SMILESCC(C)(C)O[C@@H]1C[C@@H](C(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)N(CC2CCOCC2)C1
InChIInChI=1S/C24H32ClN3O3S/c1-24(2,3)31-19-12-21(28(14-19)13-16-8-10-30-11-9-16)22(29)27-23-26-20(15-32-23)17-4-6-18(25)7-5-17/h4-7,15-16,19,21H,8-14H2,1-3H3,(H,26,27,29)/t19-,21+/m1/s1
InChIKeyVAYNOFPBBKJTJH-CTNGQTDRSA-N
MW478.06 g/mol
LogP5.09
Rot. Bonds6

About (2S,4R)-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-[(2-methylpropan-2-yl)oxy]-1-(oxan-4-ylmethyl)pyrrolidine-2-carboxamide

(2S,4R)-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-[(2-methylpropan-2-yl)oxy]-1-(oxan-4-ylmethyl)pyrrolidine-2-carboxamide (PubChem CID 88531001) has the molecular formula C24H32ClN3O3S and a molecular weight of 478.06 g/mol. Its IUPAC name is (2S,4R)-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-[(2-methylpropan-2-yl)oxy]-1-(oxan-4-ylmethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-[(2-methylpropan-2-yl)oxy]-1-(oxan-4-ylmethyl)pyrrolidine-2-carboxamide
PubChem CID88531001
Molecular FormulaC24H32ClN3O3S
Molecular Weight478.06 g/mol
Exact Mass477.19
IUPAC Name(2S,4R)-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-[(2-methylpropan-2-yl)oxy]-1-(oxan-4-ylmethyl)pyrrolidine-2-carboxamide
SMILESCC(C)(C)O[C@@H]1C[C@@H](C(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)N(CC2CCOCC2)C1
InChIInChI=1S/C24H32ClN3O3S/c1-24(2,3)31-19-12-21(28(14-19)13-16-8-10-30-11-9-16)22(29)27-23-26-20(15-32-23)17-4-6-18(25)7-5-17/h4-7,15-16,19,21H,8-14H2,1-3H3,(H,26,27,29)/t19-,21+/m1/s1
InChIKeyVAYNOFPBBKJTJH-CTNGQTDRSA-N
XLogP5.09
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.06
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S,4R)-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-[(2-methylpropan-2-yl)oxy]-1-(oxan-4-ylmethyl)pyrrolidine-2-carboxamide with MolForge

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Related Compounds

cis-(1S,2R)-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-methylcyclopropane-1-carboxamide
CID 8838993
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-methylsulfonylpyrrolidine-2-carboxamide
CID 17436246
ethyl N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]carbamate
CID 3624682
(2S)-1-(4-chlorophenyl)-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-2-carboxamide
CID 46843809
(2S)-N-(5-chloro-1,3-benzothiazol-2-yl)-1-(oxan-4-ylmethyl)pyrrolidine-2-carboxamide
CID 88530816
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-cyclohexylpropanamide
CID 3342805
2-methyl-2-(oxan-4-ylmethylsulfanyl)-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)propanamide
CID 88956066
tert-butyl N-[2-[[4-[1-methyl-3-(oxan-4-ylmethyl)-2-oxobenzimidazol-5-yl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate
CID 169085752
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-[(2-methylcyclopropanecarbonyl)amino]benzamide
CID 55649325
2-[(4-tert-butyl-1,3-thiazol-2-yl)sulfanyl]-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]acetamide
CID 4602168
tert-butyl (2S)-2-[[5-chloro-1-(oxan-4-ylmethyl)benzimidazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 67773605
(1R,6R)-6-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-[(2-methylpropan-2-yl)oxy]-1-(oxan-4-ylmethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-[(2-methylpropan-2-yl)oxy]-1-(oxan-4-ylmethyl)pyrrolidine-2-carboxamide (CID 88531001) is (2S,4R)-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-[(2-methylpropan-2-yl)oxy]-1-(oxan-4-ylmethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-[(2-methylpropan-2-yl)oxy]-1-(oxan-4-ylmethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-[(2-methylpropan-2-yl)oxy]-1-(oxan-4-ylmethyl)pyrrolidine-2-carboxamide is CC(C)(C)O[C@@H]1C[C@@H](C(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)N(CC2CCOCC2)C1.
What is the InChIKey of (2S,4R)-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-[(2-methylpropan-2-yl)oxy]-1-(oxan-4-ylmethyl)pyrrolidine-2-carboxamide?
The InChIKey is VAYNOFPBBKJTJH-CTNGQTDRSA-N. The full InChI is InChI=1S/C24H32ClN3O3S/c1-24(2,3)31-19-12-21(28(14-19)13-16-8-10-30-11-9-16)22(29)27-23-26-20(15-32-23)17-4-6-18(25)7-5-17/h4-7,15-16,19,21H,8-14H2,1-3H3,(H,26,27,29)/t19-,21+/m1/s1.
What are the key properties of (2S,4R)-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-[(2-methylpropan-2-yl)oxy]-1-(oxan-4-ylmethyl)pyrrolidine-2-carboxamide?
(2S,4R)-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-[(2-methylpropan-2-yl)oxy]-1-(oxan-4-ylmethyl)pyrrolidine-2-carboxamide has a molecular weight of 478.06 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-[(2-methylpropan-2-yl)oxy]-1-(oxan-4-ylmethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 88531001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).