7-[4-[4-[2-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]-2-oxoethyl]cyclohexyl]phenyl]-N-phenyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide

C31H35N3O4S — CID 58064521

IUPAC7-[4-[4-[2-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]-2-oxoethyl]cyclohexyl]phenyl]-N-phenyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide
SMILESC=S(C)(=O)NC(=O)CC1CCC(c2ccc(-c3ccc4c(c3)OCCN4C(=O)Nc3ccccc3)cc2)CC1
InChIInChI=1S/C31H35N3O4S/c1-39(2,37)33-30(35)20-22-8-10-23(11-9-22)24-12-14-25(15-13-24)26-16-17-28-29(21-26)38-19-18-34(28)31(36)32-27-6-4-3-5-7-27/h3-7,12-17,21-23H,1,8-11,18-20H2,2H3,(H,32,36)(H,33,35,37)
InChIKeyLIWMDKLLVALKKY-UHFFFAOYSA-N
MW545.71 g/mol
LogP5.83
Rot. Bonds6

About 7-[4-[4-[2-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]-2-oxoethyl]cyclohexyl]phenyl]-N-phenyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide

7-[4-[4-[2-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]-2-oxoethyl]cyclohexyl]phenyl]-N-phenyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide (PubChem CID 58064521) has the molecular formula C31H35N3O4S and a molecular weight of 545.71 g/mol. Its IUPAC name is 7-[4-[4-[2-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]-2-oxoethyl]cyclohexyl]phenyl]-N-phenyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide.

Molecular Properties

Compound Name7-[4-[4-[2-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]-2-oxoethyl]cyclohexyl]phenyl]-N-phenyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide
PubChem CID58064521
Molecular FormulaC31H35N3O4S
Molecular Weight545.71 g/mol
Exact Mass545.23
IUPAC Name7-[4-[4-[2-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]-2-oxoethyl]cyclohexyl]phenyl]-N-phenyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide
SMILESC=S(C)(=O)NC(=O)CC1CCC(c2ccc(-c3ccc4c(c3)OCCN4C(=O)Nc3ccccc3)cc2)CC1
InChIInChI=1S/C31H35N3O4S/c1-39(2,37)33-30(35)20-22-8-10-23(11-9-22)24-12-14-25(15-13-24)26-16-17-28-29(21-26)38-19-18-34(28)31(36)32-27-6-4-3-5-7-27/h3-7,12-17,21-23H,1,8-11,18-20H2,2H3,(H,32,36)(H,33,35,37)
InChIKeyLIWMDKLLVALKKY-UHFFFAOYSA-N
XLogP5.83
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.71
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[4-[4-[4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid
CID 58064355
2-[4-[4-[4-[(4-aminophenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid
CID 58064434
7-[4-[4-[2-(methanesulfonamido)-2-oxoethyl]cyclohexyl]cyclohexa-1,5-dien-1-yl]-N-phenyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide
CID 91470848
2-[4-[4-[4-[(2-fluoro-5-methylphenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid
CID 58064682
2-[4-[4-[1-(phenylcarbamoyl)-2,3-dihydropyrido[2,3-b][1,4]oxazin-6-yl]phenyl]cyclohexyl]acetic acid
CID 58064474
2-[4-[4-[4-(phenylcarbamoyl)-2-propyl-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid
CID 58064510
5-[4-(4-ethylcyclohexyl)phenyl]-N-phenyl-2,3-dihydroindole-1-carboxamide
CID 58064565
4-[4-[4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]benzoyl]cyclohexane-1-carboxylic acid
CID 58577951
7-(4-cyclohexylphenyl)-N-(2-fluorophenyl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide
CID 70854032
7-[4-(4-ethylcyclohexyl)phenyl]-N-[4-fluoro-2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide
CID 91608846
2-[4-[4-[4-(2-chlorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid
CID 58064395
2-(2-aminophenyl)-1-[7-[4-(4-ethylcyclohexyl)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 91069528

Frequently Asked Questions

What is the IUPAC name of 7-[4-[4-[2-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]-2-oxoethyl]cyclohexyl]phenyl]-N-phenyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide?
The IUPAC name of 7-[4-[4-[2-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]-2-oxoethyl]cyclohexyl]phenyl]-N-phenyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide (CID 58064521) is 7-[4-[4-[2-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]-2-oxoethyl]cyclohexyl]phenyl]-N-phenyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide.
What is the SMILES notation for 7-[4-[4-[2-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]-2-oxoethyl]cyclohexyl]phenyl]-N-phenyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide?
The canonical SMILES for 7-[4-[4-[2-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]-2-oxoethyl]cyclohexyl]phenyl]-N-phenyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide is C=S(C)(=O)NC(=O)CC1CCC(c2ccc(-c3ccc4c(c3)OCCN4C(=O)Nc3ccccc3)cc2)CC1.
What is the InChIKey of 7-[4-[4-[2-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]-2-oxoethyl]cyclohexyl]phenyl]-N-phenyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide?
The InChIKey is LIWMDKLLVALKKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O4S/c1-39(2,37)33-30(35)20-22-8-10-23(11-9-22)24-12-14-25(15-13-24)26-16-17-28-29(21-26)38-19-18-34(28)31(36)32-27-6-4-3-5-7-27/h3-7,12-17,21-23H,1,8-11,18-20H2,2H3,(H,32,36)(H,33,35,37).
What are the key properties of 7-[4-[4-[2-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]-2-oxoethyl]cyclohexyl]phenyl]-N-phenyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide?
7-[4-[4-[2-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]-2-oxoethyl]cyclohexyl]phenyl]-N-phenyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide has a molecular weight of 545.71 g/mol, XLogP of 5.83, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[4-[2-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]-2-oxoethyl]cyclohexyl]phenyl]-N-phenyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide is sourced from PubChem (CID 58064521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).