(2S)-4-acetyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C20H18N4O5S2 — CID 41170515

IUPAC(2S)-4-acetyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCC(=O)N1C[C@@H](C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)Oc2ccccc21
InChIInChI=1S/C20H18N4O5S2/c1-13(25)24-12-18(29-17-5-3-2-4-16(17)24)19(26)22-14-6-8-15(9-7-14)31(27,28)23-20-21-10-11-30-20/h2-11,18H,12H2,1H3,(H,21,23)(H,22,26)/t18-/m0/s1
InChIKeyGRCWUGLDCAWYRX-SFHVURJKSA-N
MW458.52 g/mol
LogP2.70
Rot. Bonds5

About (2S)-4-acetyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2S)-4-acetyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 41170515) has the molecular formula C20H18N4O5S2 and a molecular weight of 458.52 g/mol. Its IUPAC name is (2S)-4-acetyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-4-acetyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID41170515
Molecular FormulaC20H18N4O5S2
Molecular Weight458.52 g/mol
Exact Mass458.07
IUPAC Name(2S)-4-acetyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCC(=O)N1C[C@@H](C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)Oc2ccccc21
InChIInChI=1S/C20H18N4O5S2/c1-13(25)24-12-18(29-17-5-3-2-4-16(17)24)19(26)22-14-6-8-15(9-7-14)31(27,28)23-20-21-10-11-30-20/h2-11,18H,12H2,1H3,(H,21,23)(H,22,26)/t18-/m0/s1
InChIKeyGRCWUGLDCAWYRX-SFHVURJKSA-N
XLogP2.70
TPSA117.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-acetyl-N-phenyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 18104204
(2S)-4-acetyl-N-(4-methoxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 41323984
(2S)-4-acetyl-N-(4-ethylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 51640478
4-acetyl-N-(3,4-dichlorophenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43029722
(2S)-N-[4-[(4-methylphenyl)sulfamoyl]phenyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 99958240
cis-(1S,2R)-2-phenyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]cyclopropane-1-carboxamide
CID 1009601
(2S)-N-[4-[(4-fluorophenyl)sulfamoyl]phenyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 92646571
4-acetyl-N-[4-(diethylcarbamoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 42896036
2-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 2933069
(2R)-4-acetyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 41190203
(2S)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 99939901
(2R)-4-acetyl-N-(4-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 25340998

Frequently Asked Questions

What is the IUPAC name of (2S)-4-acetyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2S)-4-acetyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 41170515) is (2S)-4-acetyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2S)-4-acetyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2S)-4-acetyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CC(=O)N1C[C@@H](C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)Oc2ccccc21.
What is the InChIKey of (2S)-4-acetyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is GRCWUGLDCAWYRX-SFHVURJKSA-N. The full InChI is InChI=1S/C20H18N4O5S2/c1-13(25)24-12-18(29-17-5-3-2-4-16(17)24)19(26)22-14-6-8-15(9-7-14)31(27,28)23-20-21-10-11-30-20/h2-11,18H,12H2,1H3,(H,21,23)(H,22,26)/t18-/m0/s1.
What are the key properties of (2S)-4-acetyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2S)-4-acetyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 458.52 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-acetyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 41170515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).