1-[(3S)-4-acetyl-7-(5-amino-1,3-thiazol-2-yl)-3-methyl-2,3-dihydroquinoxalin-1-yl]-2-propoxypropan-1-one

C20H26N4O3S — CID 146341074

IUPAC1-[(3S)-4-acetyl-7-(5-amino-1,3-thiazol-2-yl)-3-methyl-2,3-dihydroquinoxalin-1-yl]-2-propoxypropan-1-one
SMILESCCCOC(C)C(=O)N1C[C@H](C)N(C(C)=O)c2ccc(-c3ncc(N)s3)cc21
InChIInChI=1S/C20H26N4O3S/c1-5-8-27-13(3)20(26)23-11-12(2)24(14(4)25)16-7-6-15(9-17(16)23)19-22-10-18(21)28-19/h6-7,9-10,12-13H,5,8,11,21H2,1-4H3/t12-,13?/m0/s1
InChIKeyNHNISFOJTRKFAD-UEWDXFNNSA-N
MW402.52 g/mol
LogP3.30
Rot. Bonds5

About 1-[(3S)-4-acetyl-7-(5-amino-1,3-thiazol-2-yl)-3-methyl-2,3-dihydroquinoxalin-1-yl]-2-propoxypropan-1-one

1-[(3S)-4-acetyl-7-(5-amino-1,3-thiazol-2-yl)-3-methyl-2,3-dihydroquinoxalin-1-yl]-2-propoxypropan-1-one (PubChem CID 146341074) has the molecular formula C20H26N4O3S and a molecular weight of 402.52 g/mol. Its IUPAC name is 1-[(3S)-4-acetyl-7-(5-amino-1,3-thiazol-2-yl)-3-methyl-2,3-dihydroquinoxalin-1-yl]-2-propoxypropan-1-one.

Molecular Properties

Compound Name1-[(3S)-4-acetyl-7-(5-amino-1,3-thiazol-2-yl)-3-methyl-2,3-dihydroquinoxalin-1-yl]-2-propoxypropan-1-one
PubChem CID146341074
Molecular FormulaC20H26N4O3S
Molecular Weight402.52 g/mol
Exact Mass402.17
IUPAC Name1-[(3S)-4-acetyl-7-(5-amino-1,3-thiazol-2-yl)-3-methyl-2,3-dihydroquinoxalin-1-yl]-2-propoxypropan-1-one
SMILESCCCOC(C)C(=O)N1C[C@H](C)N(C(C)=O)c2ccc(-c3ncc(N)s3)cc21
InChIInChI=1S/C20H26N4O3S/c1-5-8-27-13(3)20(26)23-11-12(2)24(14(4)25)16-7-6-15(9-17(16)23)19-22-10-18(21)28-19/h6-7,9-10,12-13H,5,8,11,21H2,1-4H3/t12-,13?/m0/s1
InChIKeyNHNISFOJTRKFAD-UEWDXFNNSA-N
XLogP3.30
TPSA88.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

US11319299, Example 748
CID 138541647
US11370784, Example 28
CID 141758446
N-[4-methyl-1-[[2-(3-morpholin-4-ylphenyl)-1,3-thiazol-5-yl]methyl]piperidin-4-yl]acetamide
CID 134805982
4-(difluoromethyl)-N-[4-fluoro-5-[5-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-1-methyl-6-oxopyridine-3-carboxamide
CID 138541946
2-(3-aminophenyl)-N-(2-morpholin-4-ylethyl)-1,3-thiazole-5-carboxamide
CID 117091479
3,5-Dimethyl-1-[2-(4-morpholin-4-ylphenyl)-1,3-thiazol-5-yl]pyridin-2-one
CID 72948398
2-(4-Morpholinophenyl)thiazol-5-amine
CID 90022908
(2Z,4Z)-2,4-dimethyl-5-[methyl-[2-(4-morpholin-4-ylphenyl)-1,3-thiazol-5-yl]amino]penta-2,4-dienal
CID 145701928
1-Methyl-3-(4-morpholin-4-ylanilino)-7-(1,3-thiazol-2-yl)quinoxalin-2-one
CID 146479487
1-Methyl-3-(2-morpholin-4-ylanilino)-7-(1,3-thiazol-2-yl)quinoxalin-2-one
CID 146479488
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

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-4-acetyl-7-(5-amino-1,3-thiazol-2-yl)-3-methyl-2,3-dihydroquinoxalin-1-yl]-2-propoxypropan-1-one?
The IUPAC name of 1-[(3S)-4-acetyl-7-(5-amino-1,3-thiazol-2-yl)-3-methyl-2,3-dihydroquinoxalin-1-yl]-2-propoxypropan-1-one (CID 146341074) is 1-[(3S)-4-acetyl-7-(5-amino-1,3-thiazol-2-yl)-3-methyl-2,3-dihydroquinoxalin-1-yl]-2-propoxypropan-1-one.
What is the SMILES notation for 1-[(3S)-4-acetyl-7-(5-amino-1,3-thiazol-2-yl)-3-methyl-2,3-dihydroquinoxalin-1-yl]-2-propoxypropan-1-one?
The canonical SMILES for 1-[(3S)-4-acetyl-7-(5-amino-1,3-thiazol-2-yl)-3-methyl-2,3-dihydroquinoxalin-1-yl]-2-propoxypropan-1-one is CCCOC(C)C(=O)N1C[C@H](C)N(C(C)=O)c2ccc(-c3ncc(N)s3)cc21.
What is the InChIKey of 1-[(3S)-4-acetyl-7-(5-amino-1,3-thiazol-2-yl)-3-methyl-2,3-dihydroquinoxalin-1-yl]-2-propoxypropan-1-one?
The InChIKey is NHNISFOJTRKFAD-UEWDXFNNSA-N. The full InChI is InChI=1S/C20H26N4O3S/c1-5-8-27-13(3)20(26)23-11-12(2)24(14(4)25)16-7-6-15(9-17(16)23)19-22-10-18(21)28-19/h6-7,9-10,12-13H,5,8,11,21H2,1-4H3/t12-,13?/m0/s1.
What are the key properties of 1-[(3S)-4-acetyl-7-(5-amino-1,3-thiazol-2-yl)-3-methyl-2,3-dihydroquinoxalin-1-yl]-2-propoxypropan-1-one?
1-[(3S)-4-acetyl-7-(5-amino-1,3-thiazol-2-yl)-3-methyl-2,3-dihydroquinoxalin-1-yl]-2-propoxypropan-1-one has a molecular weight of 402.52 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-4-acetyl-7-(5-amino-1,3-thiazol-2-yl)-3-methyl-2,3-dihydroquinoxalin-1-yl]-2-propoxypropan-1-one is sourced from PubChem (CID 146341074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).