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

C23H31N3O2S — CID 145442735

IUPAC(2S)-1-(3,3-dimethylbutanoyl)-4-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCc1ncsc1-c1ccc(CNC(=O)[C@@H]2CC(C)CN2C(=O)CC(C)(C)C)cc1
InChIInChI=1S/C23H31N3O2S/c1-15-10-19(26(13-15)20(27)11-23(3,4)5)22(28)24-12-17-6-8-18(9-7-17)21-16(2)25-14-29-21/h6-9,14-15,19H,10-13H2,1-5H3,(H,24,28)/t15?,19-/m0/s1
InChIKeyCGWYHOWGDRQSGA-FUBQLUNQSA-N
MW413.59 g/mol
LogP4.41
Rot. Bonds5

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

(2S)-1-(3,3-dimethylbutanoyl)-4-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 145442735) has the molecular formula C23H31N3O2S and a molecular weight of 413.59 g/mol. Its IUPAC name is (2S)-1-(3,3-dimethylbutanoyl)-4-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(3,3-dimethylbutanoyl)-4-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID145442735
Molecular FormulaC23H31N3O2S
Molecular Weight413.59 g/mol
Exact Mass413.21
IUPAC Name(2S)-1-(3,3-dimethylbutanoyl)-4-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCc1ncsc1-c1ccc(CNC(=O)[C@@H]2CC(C)CN2C(=O)CC(C)(C)C)cc1
InChIInChI=1S/C23H31N3O2S/c1-15-10-19(26(13-15)20(27)11-23(3,4)5)22(28)24-12-17-6-8-18(9-7-17)21-16(2)25-14-29-21/h6-9,14-15,19H,10-13H2,1-5H3,(H,24,28)/t15?,19-/m0/s1
InChIKeyCGWYHOWGDRQSGA-FUBQLUNQSA-N
XLogP4.41
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.59
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(cyclohexanecarbonyl)-4-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 123428325
(2S,4R)-1-[(3S)-3-amino-4,4-dimethylpentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 171485004
1-(3,3-dimethylbutanoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;methanamine;methane
CID 170703708
(2S,4R)-1-tert-butyl-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 141398988
tert-butyl (2S,4S)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate
CID 122539904
(4S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 166068517
(2S,4R)-1-[(2S)-3,3-dimethyl-2-propan-2-ylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 146201796
(2R,4S)-1-(2-amino-3,3-dimethylbutanoyl)-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 135157029
(2S)-1-[(2S)-2-(cyclohexanecarbonylamino)-3,3-dimethylbutanoyl]-4-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 167147781
(2S,4S)-1-[(2S)-2-ethyl-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 157298407
(2S)-1-(3,3-dimethylbutanoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;propan-2-amine;yttrium
CID 170703865
[(2S)-1-[(4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
CID 139433243

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3,3-dimethylbutanoyl)-4-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(3,3-dimethylbutanoyl)-4-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 145442735) is (2S)-1-(3,3-dimethylbutanoyl)-4-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(3,3-dimethylbutanoyl)-4-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(3,3-dimethylbutanoyl)-4-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2CC(C)CN2C(=O)CC(C)(C)C)cc1.
What is the InChIKey of (2S)-1-(3,3-dimethylbutanoyl)-4-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is CGWYHOWGDRQSGA-FUBQLUNQSA-N. The full InChI is InChI=1S/C23H31N3O2S/c1-15-10-19(26(13-15)20(27)11-23(3,4)5)22(28)24-12-17-6-8-18(9-7-17)21-16(2)25-14-29-21/h6-9,14-15,19H,10-13H2,1-5H3,(H,24,28)/t15?,19-/m0/s1.
What are the key properties of (2S)-1-(3,3-dimethylbutanoyl)-4-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
(2S)-1-(3,3-dimethylbutanoyl)-4-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 413.59 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3,3-dimethylbutanoyl)-4-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 145442735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).