N-[(1S,2S)-2-methylcyclohexyl]-2-[7-methyl-3-oxo-6-(thiophene-2-carbonyl)-1,4-benzoxazin-4-yl]acetamide

C23H26N2O4S — CID 92554874

IUPACN-[(1S,2S)-2-methylcyclohexyl]-2-[7-methyl-3-oxo-6-(thiophene-2-carbonyl)-1,4-benzoxazin-4-yl]acetamide
SMILESCc1cc2c(cc1C(=O)c1cccs1)N(CC(=O)N[C@H]1CCCC[C@@H]1C)C(=O)CO2
InChIInChI=1S/C23H26N2O4S/c1-14-6-3-4-7-17(14)24-21(26)12-25-18-11-16(23(28)20-8-5-9-30-20)15(2)10-19(18)29-13-22(25)27/h5,8-11,14,17H,3-4,6-7,12-13H2,1-2H3,(H,24,26)/t14-,17-/m0/s1
InChIKeyDGCWCJSLCSLHDZ-YOEHRIQHSA-N
MW426.54 g/mol
LogP3.71
Rot. Bonds5

About N-[(1S,2S)-2-methylcyclohexyl]-2-[7-methyl-3-oxo-6-(thiophene-2-carbonyl)-1,4-benzoxazin-4-yl]acetamide

N-[(1S,2S)-2-methylcyclohexyl]-2-[7-methyl-3-oxo-6-(thiophene-2-carbonyl)-1,4-benzoxazin-4-yl]acetamide (PubChem CID 92554874) has the molecular formula C23H26N2O4S and a molecular weight of 426.54 g/mol. Its IUPAC name is N-[(1S,2S)-2-methylcyclohexyl]-2-[7-methyl-3-oxo-6-(thiophene-2-carbonyl)-1,4-benzoxazin-4-yl]acetamide.

Molecular Properties

Compound NameN-[(1S,2S)-2-methylcyclohexyl]-2-[7-methyl-3-oxo-6-(thiophene-2-carbonyl)-1,4-benzoxazin-4-yl]acetamide
PubChem CID92554874
Molecular FormulaC23H26N2O4S
Molecular Weight426.54 g/mol
Exact Mass426.16
IUPAC NameN-[(1S,2S)-2-methylcyclohexyl]-2-[7-methyl-3-oxo-6-(thiophene-2-carbonyl)-1,4-benzoxazin-4-yl]acetamide
SMILESCc1cc2c(cc1C(=O)c1cccs1)N(CC(=O)N[C@H]1CCCC[C@@H]1C)C(=O)CO2
InChIInChI=1S/C23H26N2O4S/c1-14-6-3-4-7-17(14)24-21(26)12-25-18-11-16(23(28)20-8-5-9-30-20)15(2)10-19(18)29-13-22(25)27/h5,8-11,14,17H,3-4,6-7,12-13H2,1-2H3,(H,24,26)/t14-,17-/m0/s1
InChIKeyDGCWCJSLCSLHDZ-YOEHRIQHSA-N
XLogP3.71
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[7-methyl-3-oxo-6-(thiophene-2-carbonyl)-1,4-benzoxazin-4-yl]-N-(2-phenylethyl)acetamide
CID 46953239
2-[3-oxo-6-(thiophene-2-carbonyl)-1,4-benzoxazin-4-yl]-N-propan-2-ylacetamide
CID 46960507
1-[(1S,2R)-2-methylcyclohexyl]-3-[[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]thiourea
CID 8696392
N-[(1S,2R)-2-methylcyclohexyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 6938468
4-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-6-(thiophene-2-carbonyl)-1,4-benzoxazin-3-one
CID 92584903
N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-(3-oxo-6-pyrrolidin-1-ylsulfonyl-1,4-benzoxazin-4-yl)acetamide
CID 98471531
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(3-oxo-6-pyrrolidin-1-ylsulfonyl-1,4-benzoxazin-4-yl)acetamide
CID 98471530
N-[2-(cyclohexen-1-yl)ethyl]-2-[3-oxo-6-(thiophene-2-carbonyl)-1,4-benzoxazin-4-yl]acetamide
CID 46950722
2-(1,3-dioxoisoindol-2-yl)-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 7777606
2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(trifluoromethyl)cyclohexyl]acetamide
CID 43046838
2-(2,6-dimethyl-4-oxo-1-pyridinyl)-N-(2-methylcyclohexyl)acetamide
CID 108794994
2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-cyclopentylacetamide
CID 23410828

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-2-methylcyclohexyl]-2-[7-methyl-3-oxo-6-(thiophene-2-carbonyl)-1,4-benzoxazin-4-yl]acetamide?
The IUPAC name of N-[(1S,2S)-2-methylcyclohexyl]-2-[7-methyl-3-oxo-6-(thiophene-2-carbonyl)-1,4-benzoxazin-4-yl]acetamide (CID 92554874) is N-[(1S,2S)-2-methylcyclohexyl]-2-[7-methyl-3-oxo-6-(thiophene-2-carbonyl)-1,4-benzoxazin-4-yl]acetamide.
What is the SMILES notation for N-[(1S,2S)-2-methylcyclohexyl]-2-[7-methyl-3-oxo-6-(thiophene-2-carbonyl)-1,4-benzoxazin-4-yl]acetamide?
The canonical SMILES for N-[(1S,2S)-2-methylcyclohexyl]-2-[7-methyl-3-oxo-6-(thiophene-2-carbonyl)-1,4-benzoxazin-4-yl]acetamide is Cc1cc2c(cc1C(=O)c1cccs1)N(CC(=O)N[C@H]1CCCC[C@@H]1C)C(=O)CO2.
What is the InChIKey of N-[(1S,2S)-2-methylcyclohexyl]-2-[7-methyl-3-oxo-6-(thiophene-2-carbonyl)-1,4-benzoxazin-4-yl]acetamide?
The InChIKey is DGCWCJSLCSLHDZ-YOEHRIQHSA-N. The full InChI is InChI=1S/C23H26N2O4S/c1-14-6-3-4-7-17(14)24-21(26)12-25-18-11-16(23(28)20-8-5-9-30-20)15(2)10-19(18)29-13-22(25)27/h5,8-11,14,17H,3-4,6-7,12-13H2,1-2H3,(H,24,26)/t14-,17-/m0/s1.
What are the key properties of N-[(1S,2S)-2-methylcyclohexyl]-2-[7-methyl-3-oxo-6-(thiophene-2-carbonyl)-1,4-benzoxazin-4-yl]acetamide?
N-[(1S,2S)-2-methylcyclohexyl]-2-[7-methyl-3-oxo-6-(thiophene-2-carbonyl)-1,4-benzoxazin-4-yl]acetamide has a molecular weight of 426.54 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-2-methylcyclohexyl]-2-[7-methyl-3-oxo-6-(thiophene-2-carbonyl)-1,4-benzoxazin-4-yl]acetamide is sourced from PubChem (CID 92554874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).