propan-2-yl (3S)-4-acetyl-7-[(Z)-1-amino-3-(1,3-thiazol-5-ylmethylimino)prop-1-en-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate

C22H27N5O3S — CID 162459791

IUPACpropan-2-yl (3S)-4-acetyl-7-[(Z)-1-amino-3-(1,3-thiazol-5-ylmethylimino)prop-1-en-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
SMILESCC(=O)N1c2ccc(C(=C/N)/C=N/Cc3cncs3)cc2N(C(=O)OC(C)C)C[C@@H]1C
InChIInChI=1S/C22H27N5O3S/c1-14(2)30-22(29)26-12-15(3)27(16(4)28)20-6-5-17(7-21(20)26)18(8-23)9-24-10-19-11-25-13-31-19/h5-9,11,13-15H,10,12,23H2,1-4H3/b18-8+,24-9+/t15-/m0/s1
InChIKeyVWPFCIIWALQUIN-JATXEHSSSA-N
MW441.56 g/mol
LogP3.82
Rot. Bonds5

About propan-2-yl (3S)-4-acetyl-7-[(Z)-1-amino-3-(1,3-thiazol-5-ylmethylimino)prop-1-en-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate

propan-2-yl (3S)-4-acetyl-7-[(Z)-1-amino-3-(1,3-thiazol-5-ylmethylimino)prop-1-en-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate (PubChem CID 162459791) has the molecular formula C22H27N5O3S and a molecular weight of 441.56 g/mol. Its IUPAC name is propan-2-yl (3S)-4-acetyl-7-[(Z)-1-amino-3-(1,3-thiazol-5-ylmethylimino)prop-1-en-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (3S)-4-acetyl-7-[(Z)-1-amino-3-(1,3-thiazol-5-ylmethylimino)prop-1-en-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
PubChem CID162459791
Molecular FormulaC22H27N5O3S
Molecular Weight441.56 g/mol
Exact Mass441.18
IUPAC Namepropan-2-yl (3S)-4-acetyl-7-[(Z)-1-amino-3-(1,3-thiazol-5-ylmethylimino)prop-1-en-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
SMILESCC(=O)N1c2ccc(C(=C/N)/C=N/Cc3cncs3)cc2N(C(=O)OC(C)C)C[C@@H]1C
InChIInChI=1S/C22H27N5O3S/c1-14(2)30-22(29)26-12-15(3)27(16(4)28)20-6-5-17(7-21(20)26)18(8-23)9-24-10-19-11-25-13-31-19/h5-9,11,13-15H,10,12,23H2,1-4H3/b18-8+,24-9+/t15-/m0/s1
InChIKeyVWPFCIIWALQUIN-JATXEHSSSA-N
XLogP3.82
TPSA101.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.56
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze propan-2-yl (3S)-4-acetyl-7-[(Z)-1-amino-3-(1,3-thiazol-5-ylmethylimino)prop-1-en-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

propan-2-yl N-[4-[5-[4-[acetyl(methyl)amino]-2-fluorophenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate
CID 169263376
tert-butyl N-[2-[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-(trifluoromethyl)anilino]ethyl]carbamate
CID 168579926
1-[4-[2-[(2-Chloro-1,3-thiazol-5-yl)methylamino]-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 168581404
propan-2-yl N-[(2R,4S)-1-acetyl-2-methyl-6-[5-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]-3,4-dihydro-2H-quinolin-4-yl]carbamate;hydrochloride
CID 52933147
propan-2-yl N-[(2R,4S)-1-acetyl-2-methyl-6-[5-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]-3,4-dihydro-2H-quinolin-4-yl]carbamate
CID 52933148
1-methylethyl {(2S,4R)-1-acetyl-2-methyl-6-[5-(1-piperazinyl methyl)-1,3-thiazol-2-yl]-1,2,3,4-tetrahydro-4-quinolinyl}carbamate
CID 52935024
propan-2-yl N-[1-acetyl-2-methyl-6-[5-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]-3,4-dihydro-2H-quinolin-4-yl]carbamate
CID 75964774
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-[4-(Cyclopropanecarbonyl)-2-methyl-6-[4-methyl-1-[1-(1,3-thiazol-5-yl)propan-2-ylideneamino]hexan-2-yl]-2,3-dihydroquinoxalin-1-yl]ethanone
CID 123733618
propan-2-yl N-[(2S,4R)-1-acetyl-2-methyl-6-[5-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]-3,4-dihydro-2H-quinolin-4-yl]carbamate;hydrochloride
CID 140591784
propan-2-yl N-[(2S,4R)-1-acetyl-2-methyl-6-[5-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]-3,4-dihydro-2H-quinolin-4-yl]carbamate
CID 140591785

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (3S)-4-acetyl-7-[(Z)-1-amino-3-(1,3-thiazol-5-ylmethylimino)prop-1-en-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
The IUPAC name of propan-2-yl (3S)-4-acetyl-7-[(Z)-1-amino-3-(1,3-thiazol-5-ylmethylimino)prop-1-en-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate (CID 162459791) is propan-2-yl (3S)-4-acetyl-7-[(Z)-1-amino-3-(1,3-thiazol-5-ylmethylimino)prop-1-en-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate.
What is the SMILES notation for propan-2-yl (3S)-4-acetyl-7-[(Z)-1-amino-3-(1,3-thiazol-5-ylmethylimino)prop-1-en-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
The canonical SMILES for propan-2-yl (3S)-4-acetyl-7-[(Z)-1-amino-3-(1,3-thiazol-5-ylmethylimino)prop-1-en-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate is CC(=O)N1c2ccc(C(=C/N)/C=N/Cc3cncs3)cc2N(C(=O)OC(C)C)C[C@@H]1C.
What is the InChIKey of propan-2-yl (3S)-4-acetyl-7-[(Z)-1-amino-3-(1,3-thiazol-5-ylmethylimino)prop-1-en-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
The InChIKey is VWPFCIIWALQUIN-JATXEHSSSA-N. The full InChI is InChI=1S/C22H27N5O3S/c1-14(2)30-22(29)26-12-15(3)27(16(4)28)20-6-5-17(7-21(20)26)18(8-23)9-24-10-19-11-25-13-31-19/h5-9,11,13-15H,10,12,23H2,1-4H3/b18-8+,24-9+/t15-/m0/s1.
What are the key properties of propan-2-yl (3S)-4-acetyl-7-[(Z)-1-amino-3-(1,3-thiazol-5-ylmethylimino)prop-1-en-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
propan-2-yl (3S)-4-acetyl-7-[(Z)-1-amino-3-(1,3-thiazol-5-ylmethylimino)prop-1-en-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate has a molecular weight of 441.56 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (3S)-4-acetyl-7-[(Z)-1-amino-3-(1,3-thiazol-5-ylmethylimino)prop-1-en-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate is sourced from PubChem (CID 162459791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).