(2S)-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[2-(1,2-oxazol-5-yl)acetyl]pyrrolidine-2-carboxamide

C22H24N4O3S — CID 156729153

IUPAC(2S)-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[2-(1,2-oxazol-5-yl)acetyl]pyrrolidine-2-carboxamide
SMILESCc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2CCCN2C(=O)Cc2ccno2)cc1
InChIInChI=1S/C22H24N4O3S/c1-14(16-5-7-17(8-6-16)21-15(2)23-13-30-21)25-22(28)19-4-3-11-26(19)20(27)12-18-9-10-24-29-18/h5-10,13-14,19H,3-4,11-12H2,1-2H3,(H,25,28)/t14-,19-/m0/s1
InChIKeyNQMROHTXUPWBMJ-LIRRHRJNSA-N
MW424.53 g/mol
LogP3.52
Rot. Bonds6

About (2S)-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[2-(1,2-oxazol-5-yl)acetyl]pyrrolidine-2-carboxamide

(2S)-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[2-(1,2-oxazol-5-yl)acetyl]pyrrolidine-2-carboxamide (PubChem CID 156729153) has the molecular formula C22H24N4O3S and a molecular weight of 424.53 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[2-(1,2-oxazol-5-yl)acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[2-(1,2-oxazol-5-yl)acetyl]pyrrolidine-2-carboxamide
PubChem CID156729153
Molecular FormulaC22H24N4O3S
Molecular Weight424.53 g/mol
Exact Mass424.16
IUPAC Name(2S)-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[2-(1,2-oxazol-5-yl)acetyl]pyrrolidine-2-carboxamide
SMILESCc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2CCCN2C(=O)Cc2ccno2)cc1
InChIInChI=1S/C22H24N4O3S/c1-14(16-5-7-17(8-6-16)21-15(2)23-13-30-21)25-22(28)19-4-3-11-26(19)20(27)12-18-9-10-24-29-18/h5-10,13-14,19H,3-4,11-12H2,1-2H3,(H,25,28)/t14-,19-/m0/s1
InChIKeyNQMROHTXUPWBMJ-LIRRHRJNSA-N
XLogP3.52
TPSA88.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-1-(3,3-dimethylbutanoyl)-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 166535505
1-[2-[3-(1-formylazetidin-3-yl)oxy-1,2-oxazol-5-yl]acetyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 170049149
1-[2-[3-[4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethyl)piperazin-1-yl]-1,2-oxazol-5-yl]acetyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 169000388
(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 166996489
(2S)-1-[(Z,2R)-5-amino-3-oxo-2-propan-2-ylpent-4-enoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 139577005
(2S)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 167039374
1-[2-(6-formamidohexanoylamino)-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 166823471
2,2-dimethylpropan-1-amine;1-formyl-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 142464569
ethane;1-formyl-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;N,2,2-trimethylpropan-1-amine
CID 142464684
ethane;4-hydroxy-1-[3-methyl-2-(1,2-oxazol-5-yl)butanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 156885473
(2S)-1-[(2S)-3,3-dimethyl-2-[[2-(4-nitrosopiperidin-1-yl)acetyl]amino]butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 170244647
(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 166535598

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[2-(1,2-oxazol-5-yl)acetyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[2-(1,2-oxazol-5-yl)acetyl]pyrrolidine-2-carboxamide (CID 156729153) is (2S)-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[2-(1,2-oxazol-5-yl)acetyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[2-(1,2-oxazol-5-yl)acetyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[2-(1,2-oxazol-5-yl)acetyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2CCCN2C(=O)Cc2ccno2)cc1.
What is the InChIKey of (2S)-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[2-(1,2-oxazol-5-yl)acetyl]pyrrolidine-2-carboxamide?
The InChIKey is NQMROHTXUPWBMJ-LIRRHRJNSA-N. The full InChI is InChI=1S/C22H24N4O3S/c1-14(16-5-7-17(8-6-16)21-15(2)23-13-30-21)25-22(28)19-4-3-11-26(19)20(27)12-18-9-10-24-29-18/h5-10,13-14,19H,3-4,11-12H2,1-2H3,(H,25,28)/t14-,19-/m0/s1.
What are the key properties of (2S)-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[2-(1,2-oxazol-5-yl)acetyl]pyrrolidine-2-carboxamide?
(2S)-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[2-(1,2-oxazol-5-yl)acetyl]pyrrolidine-2-carboxamide has a molecular weight of 424.53 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[2-(1,2-oxazol-5-yl)acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 156729153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).