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

C22H27N5O2S — CID 146226518

IUPAC1-[(2S)-4-(cyclopropanecarbonyl)-2-methyl-6-[1-(1,3-thiazol-5-ylmethyl)pyrazolidin-4-yl]-2,3-dihydroquinoxalin-1-yl]ethanone
SMILESCC(=O)N1c2ccc(C3CNN(Cc4cncs4)C3)cc2N(C(=O)C2CC2)C[C@@H]1C
InChIInChI=1S/C22H27N5O2S/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/h5-7,9,13-14,16,18,24H,3-4,8,10-12H2,1-2H3/t14-,18?/m0/s1
InChIKeyYZBJHXVPELWKFI-PIVQAISJSA-N
MW425.56 g/mol
LogP2.75
Rot. Bonds4

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

1-[(2S)-4-(cyclopropanecarbonyl)-2-methyl-6-[1-(1,3-thiazol-5-ylmethyl)pyrazolidin-4-yl]-2,3-dihydroquinoxalin-1-yl]ethanone (PubChem CID 146226518) has the molecular formula C22H27N5O2S and a molecular weight of 425.56 g/mol. Its IUPAC name is 1-[(2S)-4-(cyclopropanecarbonyl)-2-methyl-6-[1-(1,3-thiazol-5-ylmethyl)pyrazolidin-4-yl]-2,3-dihydroquinoxalin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S)-4-(cyclopropanecarbonyl)-2-methyl-6-[1-(1,3-thiazol-5-ylmethyl)pyrazolidin-4-yl]-2,3-dihydroquinoxalin-1-yl]ethanone
PubChem CID146226518
Molecular FormulaC22H27N5O2S
Molecular Weight425.56 g/mol
Exact Mass425.19
IUPAC Name1-[(2S)-4-(cyclopropanecarbonyl)-2-methyl-6-[1-(1,3-thiazol-5-ylmethyl)pyrazolidin-4-yl]-2,3-dihydroquinoxalin-1-yl]ethanone
SMILESCC(=O)N1c2ccc(C3CNN(Cc4cncs4)C3)cc2N(C(=O)C2CC2)C[C@@H]1C
InChIInChI=1S/C22H27N5O2S/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/h5-7,9,13-14,16,18,24H,3-4,8,10-12H2,1-2H3/t14-,18?/m0/s1
InChIKeyYZBJHXVPELWKFI-PIVQAISJSA-N
XLogP2.75
TPSA68.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.56
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

1-[(2S)-4-(cyclopropanecarbonyl)-2-methyl-6-[1-(1,3-thiazol-5-ylmethyl)pyrazol-4-yl]-2,3-dihydroquinoxalin-1-yl]ethanone
CID 118079222
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
(3S)-3-methyl-4-(3-methylbutanoyl)-7-[1-(1,3-thiazol-5-ylmethyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid
CID 146313217
propan-2-yl (3S)-4-acetyl-7-[1-amino-3-(1,3-thiazol-5-ylmethylimino)prop-1-en-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 161934524
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
1-[2-[(2-Chloro-1,3-thiazol-5-yl)methylamino]-4-methylphenyl]pyrrolidin-2-one
CID 168582341

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-4-(cyclopropanecarbonyl)-2-methyl-6-[1-(1,3-thiazol-5-ylmethyl)pyrazolidin-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)pyrazolidin-4-yl]-2,3-dihydroquinoxalin-1-yl]ethanone (CID 146226518) is 1-[(2S)-4-(cyclopropanecarbonyl)-2-methyl-6-[1-(1,3-thiazol-5-ylmethyl)pyrazolidin-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)pyrazolidin-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)pyrazolidin-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)pyrazolidin-4-yl]-2,3-dihydroquinoxalin-1-yl]ethanone?
The InChIKey is YZBJHXVPELWKFI-PIVQAISJSA-N. The full InChI is InChI=1S/C22H27N5O2S/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/h5-7,9,13-14,16,18,24H,3-4,8,10-12H2,1-2H3/t14-,18?/m0/s1.
What are the key properties of 1-[(2S)-4-(cyclopropanecarbonyl)-2-methyl-6-[1-(1,3-thiazol-5-ylmethyl)pyrazolidin-4-yl]-2,3-dihydroquinoxalin-1-yl]ethanone?
1-[(2S)-4-(cyclopropanecarbonyl)-2-methyl-6-[1-(1,3-thiazol-5-ylmethyl)pyrazolidin-4-yl]-2,3-dihydroquinoxalin-1-yl]ethanone has a molecular weight of 425.56 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 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)pyrazolidin-4-yl]-2,3-dihydroquinoxalin-1-yl]ethanone is sourced from PubChem (CID 146226518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).