1-[(2S)-4-(cyclopropanecarbonyl)-2-methyl-6-[1-(1,3-thiazol-5-ylmethyl)pyrazol-4-yl]-2,3-dihydroquinoxalin-1-yl]ethanone

C22H23N5O2S — CID 118079222

IUPAC1-[(2S)-4-(cyclopropanecarbonyl)-2-methyl-6-[1-(1,3-thiazol-5-ylmethyl)pyrazol-4-yl]-2,3-dihydroquinoxalin-1-yl]ethanone
SMILESCC(=O)N1c2ccc(-c3cnn(Cc4cncs4)c3)cc2N(C(=O)C2CC2)C[C@@H]1C
InChIInChI=1S/C22H23N5O2S/c1-14-10-26(22(29)16-3-4-16)21-7-17(5-6-20(21)27(14)15(2)28)18-8-24-25(11-18)12-19-9-23-13-30-19/h5-9,11,13-14,16H,3-4,10,12H2,1-2H3/t14-/m0/s1
InChIKeyCUGAYHVHRCZDOP-AWEZNQCLSA-N
MW421.53 g/mol
LogP3.55
Rot. Bonds4

About 1-[(2S)-4-(cyclopropanecarbonyl)-2-methyl-6-[1-(1,3-thiazol-5-ylmethyl)pyrazol-4-yl]-2,3-dihydroquinoxalin-1-yl]ethanone

1-[(2S)-4-(cyclopropanecarbonyl)-2-methyl-6-[1-(1,3-thiazol-5-ylmethyl)pyrazol-4-yl]-2,3-dihydroquinoxalin-1-yl]ethanone (PubChem CID 118079222) has the molecular formula C22H23N5O2S and a molecular weight of 421.53 g/mol. Its IUPAC name is 1-[(2S)-4-(cyclopropanecarbonyl)-2-methyl-6-[1-(1,3-thiazol-5-ylmethyl)pyrazol-4-yl]-2,3-dihydroquinoxalin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S)-4-(cyclopropanecarbonyl)-2-methyl-6-[1-(1,3-thiazol-5-ylmethyl)pyrazol-4-yl]-2,3-dihydroquinoxalin-1-yl]ethanone
PubChem CID118079222
Molecular FormulaC22H23N5O2S
Molecular Weight421.53 g/mol
Exact Mass421.16
IUPAC Name1-[(2S)-4-(cyclopropanecarbonyl)-2-methyl-6-[1-(1,3-thiazol-5-ylmethyl)pyrazol-4-yl]-2,3-dihydroquinoxalin-1-yl]ethanone
SMILESCC(=O)N1c2ccc(-c3cnn(Cc4cncs4)c3)cc2N(C(=O)C2CC2)C[C@@H]1C
InChIInChI=1S/C22H23N5O2S/c1-14-10-26(22(29)16-3-4-16)21-7-17(5-6-20(21)27(14)15(2)28)18-8-24-25(11-18)12-19-9-23-13-30-19/h5-9,11,13-14,16H,3-4,10,12H2,1-2H3/t14-/m0/s1
InChIKeyCUGAYHVHRCZDOP-AWEZNQCLSA-N
XLogP3.55
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.53
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(2S)-4-(cyclopropanecarbonyl)-2-methyl-6-(1-propan-2-ylpyrazol-4-yl)-2,3-dihydroquinoxalin-1-yl]ethanone
CID 118079652
N-(3-cyclopropyl-4-fluorophenyl)-2-methyl-5-[5-(1-methylpyrazol-4-yl)-1,3-thiazol-2-yl]-1-oxo-1,2,6-thiadiazinane-3-carboxamide
CID 156570562
1-[2-(1,4-dimethylpyrazol-5-yl)-5-fluoro-4-pyridinyl]-N-methyl-N-(1,3-thiazol-2-ylmethyl)piperidine-4-carboxamide
CID 170782969
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
1-[11-Acetyl-18-(1,3-thiazol-2-ylmethyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl]-2-[4-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 110071463
3-[4-(3,4-Dimethylpyrazol-1-yl)phenyl]-1-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]propan-1-one
CID 49784745
N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(2-methyl-1,3-thiazol-5-yl)-N-[(4-pyrazol-1-ylphenyl)methyl]prop-2-enamide
CID 66914456
N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(2-methyl-1,3-thiazol-5-yl)-N-[(4-pyrazol-1-ylphenyl)methyl]prop-2-enamide
CID 66914458
(E)-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(2-methyl-1,3-thiazol-5-yl)-N-[(4-pyrazol-1-ylphenyl)methyl]prop-2-enamide
CID 67004076
1-[(2S)-4-(cyclopropanecarbonyl)-2-methyl-6-[1-(2-methylpropyl)pyrazol-4-yl]-2,3-dihydroquinoxalin-1-yl]ethanone
CID 118078959
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

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-4-(cyclopropanecarbonyl)-2-methyl-6-[1-(1,3-thiazol-5-ylmethyl)pyrazol-4-yl]-2,3-dihydroquinoxalin-1-yl]ethanone?
The IUPAC name of 1-[(2S)-4-(cyclopropanecarbonyl)-2-methyl-6-[1-(1,3-thiazol-5-ylmethyl)pyrazol-4-yl]-2,3-dihydroquinoxalin-1-yl]ethanone (CID 118079222) is 1-[(2S)-4-(cyclopropanecarbonyl)-2-methyl-6-[1-(1,3-thiazol-5-ylmethyl)pyrazol-4-yl]-2,3-dihydroquinoxalin-1-yl]ethanone.
What is the SMILES notation for 1-[(2S)-4-(cyclopropanecarbonyl)-2-methyl-6-[1-(1,3-thiazol-5-ylmethyl)pyrazol-4-yl]-2,3-dihydroquinoxalin-1-yl]ethanone?
The canonical SMILES for 1-[(2S)-4-(cyclopropanecarbonyl)-2-methyl-6-[1-(1,3-thiazol-5-ylmethyl)pyrazol-4-yl]-2,3-dihydroquinoxalin-1-yl]ethanone is CC(=O)N1c2ccc(-c3cnn(Cc4cncs4)c3)cc2N(C(=O)C2CC2)C[C@@H]1C.
What is the InChIKey of 1-[(2S)-4-(cyclopropanecarbonyl)-2-methyl-6-[1-(1,3-thiazol-5-ylmethyl)pyrazol-4-yl]-2,3-dihydroquinoxalin-1-yl]ethanone?
The InChIKey is CUGAYHVHRCZDOP-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H23N5O2S/c1-14-10-26(22(29)16-3-4-16)21-7-17(5-6-20(21)27(14)15(2)28)18-8-24-25(11-18)12-19-9-23-13-30-19/h5-9,11,13-14,16H,3-4,10,12H2,1-2H3/t14-/m0/s1.
What are the key properties of 1-[(2S)-4-(cyclopropanecarbonyl)-2-methyl-6-[1-(1,3-thiazol-5-ylmethyl)pyrazol-4-yl]-2,3-dihydroquinoxalin-1-yl]ethanone?
1-[(2S)-4-(cyclopropanecarbonyl)-2-methyl-6-[1-(1,3-thiazol-5-ylmethyl)pyrazol-4-yl]-2,3-dihydroquinoxalin-1-yl]ethanone has a molecular weight of 421.53 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-4-(cyclopropanecarbonyl)-2-methyl-6-[1-(1,3-thiazol-5-ylmethyl)pyrazol-4-yl]-2,3-dihydroquinoxalin-1-yl]ethanone is sourced from PubChem (CID 118079222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).