(2S)-4-acetyl-N-(1H-benzimidazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C18H16N4O3 — CID 9360601

IUPAC(2S)-4-acetyl-N-(1H-benzimidazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCC(=O)N1C[C@@H](C(=O)Nc2nc3ccccc3[nH]2)Oc2ccccc21
InChIInChI=1S/C18H16N4O3/c1-11(23)22-10-16(25-15-9-5-4-8-14(15)22)17(24)21-18-19-12-6-2-3-7-13(12)20-18/h2-9,16H,10H2,1H3,(H2,19,20,21,24)/t16-/m0/s1
InChIKeyOKPYJAWDWVBSNH-INIZCTEOSA-N
MW336.35 g/mol
LogP2.32
Rot. Bonds2

About (2S)-4-acetyl-N-(1H-benzimidazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2S)-4-acetyl-N-(1H-benzimidazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 9360601) has the molecular formula C18H16N4O3 and a molecular weight of 336.35 g/mol. Its IUPAC name is (2S)-4-acetyl-N-(1H-benzimidazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-4-acetyl-N-(1H-benzimidazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID9360601
Molecular FormulaC18H16N4O3
Molecular Weight336.35 g/mol
Exact Mass336.12
IUPAC Name(2S)-4-acetyl-N-(1H-benzimidazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCC(=O)N1C[C@@H](C(=O)Nc2nc3ccccc3[nH]2)Oc2ccccc21
InChIInChI=1S/C18H16N4O3/c1-11(23)22-10-16(25-15-9-5-4-8-14(15)22)17(24)21-18-19-12-6-2-3-7-13(12)20-18/h2-9,16H,10H2,1H3,(H2,19,20,21,24)/t16-/m0/s1
InChIKeyOKPYJAWDWVBSNH-INIZCTEOSA-N
XLogP2.32
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-acetyl-N-(1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 17397572
4-acetyl-N-phenyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 18104204
4-acetyl-N-(2,6-dimethylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 18194453
4-acetyl-N-(1-propylbenzimidazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 42894812
(2S)-4-acetyl-N-(4-methoxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 41323984
4-acetyl-N-(3,4-dichlorophenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43029722
(2R)-4-acetyl-N-(1-methylpyrazol-3-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 51537801
4-acetyl-N-[4-(5-methylthiophen-2-yl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43036556
(2R)-4-acetyl-N-(4-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 25340998
(3R)-N-[(2R)-1-(1H-benzimidazol-2-ylamino)-1-oxopropan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 51808795
(2S)-4-acetyl-N-(2,5-difluorophenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 41095791
4-acetyl-N-(2-ethoxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 17499891

Frequently Asked Questions

What is the IUPAC name of (2S)-4-acetyl-N-(1H-benzimidazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2S)-4-acetyl-N-(1H-benzimidazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 9360601) is (2S)-4-acetyl-N-(1H-benzimidazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2S)-4-acetyl-N-(1H-benzimidazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2S)-4-acetyl-N-(1H-benzimidazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CC(=O)N1C[C@@H](C(=O)Nc2nc3ccccc3[nH]2)Oc2ccccc21.
What is the InChIKey of (2S)-4-acetyl-N-(1H-benzimidazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is OKPYJAWDWVBSNH-INIZCTEOSA-N. The full InChI is InChI=1S/C18H16N4O3/c1-11(23)22-10-16(25-15-9-5-4-8-14(15)22)17(24)21-18-19-12-6-2-3-7-13(12)20-18/h2-9,16H,10H2,1H3,(H2,19,20,21,24)/t16-/m0/s1.
What are the key properties of (2S)-4-acetyl-N-(1H-benzimidazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2S)-4-acetyl-N-(1H-benzimidazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 336.35 g/mol, XLogP of 2.32, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-acetyl-N-(1H-benzimidazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 9360601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).