(3S)-3-methyl-4-(3-methylbutanoyl)-7-[1-(1,3-thiazol-5-ylmethyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid

C22H25N5O3S — CID 146313217

IUPAC(3S)-3-methyl-4-(3-methylbutanoyl)-7-[1-(1,3-thiazol-5-ylmethyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid
SMILESCC(C)CC(=O)N1c2ccc(-c3cnn(Cc4cncs4)c3)cc2N(C(=O)O)C[C@@H]1C
InChIInChI=1S/C22H25N5O3S/c1-14(2)6-21(28)27-15(3)10-26(22(29)30)20-7-16(4-5-19(20)27)17-8-24-25(11-17)12-18-9-23-13-31-18/h4-5,7-9,11,13-15H,6,10,12H2,1-3H3,(H,29,30)/t15-/m0/s1
InChIKeyBHUBOKLKKSDPOC-HNNXBMFYSA-N
MW439.54 g/mol
LogP4.32
Rot. Bonds5

About (3S)-3-methyl-4-(3-methylbutanoyl)-7-[1-(1,3-thiazol-5-ylmethyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid

(3S)-3-methyl-4-(3-methylbutanoyl)-7-[1-(1,3-thiazol-5-ylmethyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid (PubChem CID 146313217) has the molecular formula C22H25N5O3S and a molecular weight of 439.54 g/mol. Its IUPAC name is (3S)-3-methyl-4-(3-methylbutanoyl)-7-[1-(1,3-thiazol-5-ylmethyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-methyl-4-(3-methylbutanoyl)-7-[1-(1,3-thiazol-5-ylmethyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid
PubChem CID146313217
Molecular FormulaC22H25N5O3S
Molecular Weight439.54 g/mol
Exact Mass439.17
IUPAC Name(3S)-3-methyl-4-(3-methylbutanoyl)-7-[1-(1,3-thiazol-5-ylmethyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid
SMILESCC(C)CC(=O)N1c2ccc(-c3cnn(Cc4cncs4)c3)cc2N(C(=O)O)C[C@@H]1C
InChIInChI=1S/C22H25N5O3S/c1-14(2)6-21(28)27-15(3)10-26(22(29)30)20-7-16(4-5-19(20)27)17-8-24-25(11-17)12-18-9-23-13-31-18/h4-5,7-9,11,13-15H,6,10,12H2,1-3H3,(H,29,30)/t15-/m0/s1
InChIKeyBHUBOKLKKSDPOC-HNNXBMFYSA-N
XLogP4.32
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4,4-difluoro-2,2-dimethyl-6-[1-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]pyrazol-4-yl]-3H-quinolin-1-yl]ethanone
CID 178893999
Propan-2-yl 4-acetyl-3-methyl-7-[1-(1,3-thiazol-5-ylmethyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate
CID 118078960
propan-2-yl (3S)-4-acetyl-3-methyl-7-[1-(1,3-thiazol-5-ylmethyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate
CID 118078962
1-[(2S)-4-(cyclopropanecarbonyl)-2-methyl-6-[1-(1,3-thiazol-5-ylmethyl)pyrazol-4-yl]-2,3-dihydroquinoxalin-1-yl]ethanone
CID 118079222
(3S)-4-acetyl-3-methyl-7-[1-(1,3-thiazol-5-ylmethyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid
CID 118079575
(2S)-2-methyl-6-[1-[2-(2-oxopyrrolidin-1-yl)ethyl]pyrazol-4-yl]-2,3-dihydroquinoxaline-1,4-dicarboxylic acid
CID 118080005
(3S)-4-acetyl-3-methyl-7-[1-[(2-methylpyrazol-3-yl)methyl]pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid
CID 118080210
1-[3-(1,3-Dimethylpyrazol-4-yl)phenyl]-4-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]pyrrolidin-2-one
CID 122653878
1-[4-(1,3-Dimethylpyrazol-4-yl)phenyl]-4-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]pyrrolidin-2-one
CID 122653955
1-[3-(2-Ethylpyrazol-3-yl)phenyl]-4-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]pyrrolidin-2-one
CID 122654062
1-[4-(2,5-Dimethylpyrazol-3-yl)phenyl]-4-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]pyrrolidin-2-one
CID 122654143
1-[3-(2-Propan-2-ylpyrazol-3-yl)phenyl]-4-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]pyrrolidin-2-one
CID 122654164

Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-4-(3-methylbutanoyl)-7-[1-(1,3-thiazol-5-ylmethyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid?
The IUPAC name of (3S)-3-methyl-4-(3-methylbutanoyl)-7-[1-(1,3-thiazol-5-ylmethyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid (CID 146313217) is (3S)-3-methyl-4-(3-methylbutanoyl)-7-[1-(1,3-thiazol-5-ylmethyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid.
What is the SMILES notation for (3S)-3-methyl-4-(3-methylbutanoyl)-7-[1-(1,3-thiazol-5-ylmethyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid?
The canonical SMILES for (3S)-3-methyl-4-(3-methylbutanoyl)-7-[1-(1,3-thiazol-5-ylmethyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid is CC(C)CC(=O)N1c2ccc(-c3cnn(Cc4cncs4)c3)cc2N(C(=O)O)C[C@@H]1C.
What is the InChIKey of (3S)-3-methyl-4-(3-methylbutanoyl)-7-[1-(1,3-thiazol-5-ylmethyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid?
The InChIKey is BHUBOKLKKSDPOC-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H25N5O3S/c1-14(2)6-21(28)27-15(3)10-26(22(29)30)20-7-16(4-5-19(20)27)17-8-24-25(11-17)12-18-9-23-13-31-18/h4-5,7-9,11,13-15H,6,10,12H2,1-3H3,(H,29,30)/t15-/m0/s1.
What are the key properties of (3S)-3-methyl-4-(3-methylbutanoyl)-7-[1-(1,3-thiazol-5-ylmethyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid?
(3S)-3-methyl-4-(3-methylbutanoyl)-7-[1-(1,3-thiazol-5-ylmethyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid has a molecular weight of 439.54 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-4-(3-methylbutanoyl)-7-[1-(1,3-thiazol-5-ylmethyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid is sourced from PubChem (CID 146313217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).