propan-2-yl (3S)-4-acetyl-3-methyl-7-[1-(1,3-thiazol-5-ylmethyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate

C22H25N5O3S — CID 118078962

IUPACpropan-2-yl (3S)-4-acetyl-3-methyl-7-[1-(1,3-thiazol-5-ylmethyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate
SMILESCC(=O)N1c2ccc(-c3cnn(Cc4cncs4)c3)cc2N(C(=O)OC(C)C)C[C@@H]1C
InChIInChI=1S/C22H25N5O3S/c1-14(2)30-22(29)26-10-15(3)27(16(4)28)20-6-5-17(7-21(20)26)18-8-24-25(11-18)12-19-9-23-13-31-19/h5-9,11,13-15H,10,12H2,1-4H3/t15-/m0/s1
InChIKeyBGUYRVVNBYQHDC-HNNXBMFYSA-N
MW439.54 g/mol
LogP4.16
Rot. Bonds4

About propan-2-yl (3S)-4-acetyl-3-methyl-7-[1-(1,3-thiazol-5-ylmethyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate

propan-2-yl (3S)-4-acetyl-3-methyl-7-[1-(1,3-thiazol-5-ylmethyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate (PubChem CID 118078962) has the molecular formula C22H25N5O3S and a molecular weight of 439.54 g/mol. Its IUPAC name is propan-2-yl (3S)-4-acetyl-3-methyl-7-[1-(1,3-thiazol-5-ylmethyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (3S)-4-acetyl-3-methyl-7-[1-(1,3-thiazol-5-ylmethyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate
PubChem CID118078962
Molecular FormulaC22H25N5O3S
Molecular Weight439.54 g/mol
Exact Mass439.17
IUPAC Namepropan-2-yl (3S)-4-acetyl-3-methyl-7-[1-(1,3-thiazol-5-ylmethyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate
SMILESCC(=O)N1c2ccc(-c3cnn(Cc4cncs4)c3)cc2N(C(=O)OC(C)C)C[C@@H]1C
InChIInChI=1S/C22H25N5O3S/c1-14(2)30-22(29)26-10-15(3)27(16(4)28)20-6-5-17(7-21(20)26)18-8-24-25(11-18)12-19-9-23-13-31-19/h5-9,11,13-15H,10,12H2,1-4H3/t15-/m0/s1
InChIKeyBGUYRVVNBYQHDC-HNNXBMFYSA-N
XLogP4.16
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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
2-(4-(4-fluorophenyl)-1H-pyrazol-1-yl)-1-(4-(thiazol-2-yloxy)-[1,4'-bipiperidin]-1'-yl)ethanone
CID 90617773
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 4-acetyl-3-methyl-7-[1-(pyridin-4-ylmethyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate
CID 118079165
propan-2-yl (3S)-4-acetyl-3-methyl-7-[1-(pyridin-4-ylmethyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate
CID 118079166
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
Propan-2-yl 4-acetyl-7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 118079758
propan-2-yl (3S)-4-acetyl-7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 118079760
Propan-2-yl 4-acetyl-3-methyl-7-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate
CID 118079884
propan-2-yl (3S)-4-acetyl-3-methyl-7-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate
CID 118079887
Propan-2-yl 4-acetyl-3-methyl-7-[1-(pyridin-2-ylmethyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate
CID 118080183

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (3S)-4-acetyl-3-methyl-7-[1-(1,3-thiazol-5-ylmethyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate?
The IUPAC name of 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) is propan-2-yl (3S)-4-acetyl-3-methyl-7-[1-(1,3-thiazol-5-ylmethyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate.
What is the SMILES notation for propan-2-yl (3S)-4-acetyl-3-methyl-7-[1-(1,3-thiazol-5-ylmethyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate?
The canonical SMILES for propan-2-yl (3S)-4-acetyl-3-methyl-7-[1-(1,3-thiazol-5-ylmethyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate is CC(=O)N1c2ccc(-c3cnn(Cc4cncs4)c3)cc2N(C(=O)OC(C)C)C[C@@H]1C.
What is the InChIKey of propan-2-yl (3S)-4-acetyl-3-methyl-7-[1-(1,3-thiazol-5-ylmethyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate?
The InChIKey is BGUYRVVNBYQHDC-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H25N5O3S/c1-14(2)30-22(29)26-10-15(3)27(16(4)28)20-6-5-17(7-21(20)26)18-8-24-25(11-18)12-19-9-23-13-31-19/h5-9,11,13-15H,10,12H2,1-4H3/t15-/m0/s1.
What are the key properties of propan-2-yl (3S)-4-acetyl-3-methyl-7-[1-(1,3-thiazol-5-ylmethyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate?
propan-2-yl (3S)-4-acetyl-3-methyl-7-[1-(1,3-thiazol-5-ylmethyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate has a molecular weight of 439.54 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (3S)-4-acetyl-3-methyl-7-[1-(1,3-thiazol-5-ylmethyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate is sourced from PubChem (CID 118078962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).