2-[[2-[(3S)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylic acid

C16H21N5O3S — CID 124758316

IUPAC2-[[2-[(3S)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1cc(C)n([C@H]2CCN(CC(=O)Nc3nc(C)c(C(=O)O)s3)C2)n1
InChIInChI=1S/C16H21N5O3S/c1-9-6-10(2)21(19-9)12-4-5-20(7-12)8-13(22)18-16-17-11(3)14(25-16)15(23)24/h6,12H,4-5,7-8H2,1-3H3,(H,23,24)(H,17,18,22)/t12-/m0/s1
InChIKeyYHIKNVXOTMYDEQ-LBPRGKRZSA-N
MW363.44 g/mol
LogP1.85
Rot. Bonds5

About 2-[[2-[(3S)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylic acid

2-[[2-[(3S)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 124758316) has the molecular formula C16H21N5O3S and a molecular weight of 363.44 g/mol. Its IUPAC name is 2-[[2-[(3S)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[2-[(3S)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID124758316
Molecular FormulaC16H21N5O3S
Molecular Weight363.44 g/mol
Exact Mass363.14
IUPAC Name2-[[2-[(3S)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1cc(C)n([C@H]2CCN(CC(=O)Nc3nc(C)c(C(=O)O)s3)C2)n1
InChIInChI=1S/C16H21N5O3S/c1-9-6-10(2)21(19-9)12-4-5-20(7-12)8-13(22)18-16-17-11(3)14(25-16)15(23)24/h6,12H,4-5,7-8H2,1-3H3,(H,23,24)(H,17,18,22)/t12-/m0/s1
InChIKeyYHIKNVXOTMYDEQ-LBPRGKRZSA-N
XLogP1.85
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(3S)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[[2-[(3S)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylic acid (CID 124758316) is 2-[[2-[(3S)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[[2-[(3S)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[[2-[(3S)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylic acid is Cc1cc(C)n([C@H]2CCN(CC(=O)Nc3nc(C)c(C(=O)O)s3)C2)n1.
What is the InChIKey of 2-[[2-[(3S)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is YHIKNVXOTMYDEQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H21N5O3S/c1-9-6-10(2)21(19-9)12-4-5-20(7-12)8-13(22)18-16-17-11(3)14(25-16)15(23)24/h6,12H,4-5,7-8H2,1-3H3,(H,23,24)(H,17,18,22)/t12-/m0/s1.
What are the key properties of 2-[[2-[(3S)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylic acid?
2-[[2-[(3S)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 363.44 g/mol, XLogP of 1.85, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(3S)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 124758316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).