N-[(4-aminosulfanylphenyl)methyl]-4-(4-methoxyphenyl)-2,3-dihydro-1,4-benzoxazine-7-carboxamide

C23H23N3O3S — CID 134253915

IUPACN-[(4-aminosulfanylphenyl)methyl]-4-(4-methoxyphenyl)-2,3-dihydro-1,4-benzoxazine-7-carboxamide
SMILESCOc1ccc(N2CCOc3cc(C(=O)NCc4ccc(SN)cc4)ccc32)cc1
InChIInChI=1S/C23H23N3O3S/c1-28-19-7-5-18(6-8-19)26-12-13-29-22-14-17(4-11-21(22)26)23(27)25-15-16-2-9-20(30-24)10-3-16/h2-11,14H,12-13,15,24H2,1H3,(H,25,27)
InChIKeyUPIPNEAWUWXIAC-UHFFFAOYSA-N
MW421.52 g/mol
LogP4.12
Rot. Bonds6

About N-[(4-aminosulfanylphenyl)methyl]-4-(4-methoxyphenyl)-2,3-dihydro-1,4-benzoxazine-7-carboxamide

N-[(4-aminosulfanylphenyl)methyl]-4-(4-methoxyphenyl)-2,3-dihydro-1,4-benzoxazine-7-carboxamide (PubChem CID 134253915) has the molecular formula C23H23N3O3S and a molecular weight of 421.52 g/mol. Its IUPAC name is N-[(4-aminosulfanylphenyl)methyl]-4-(4-methoxyphenyl)-2,3-dihydro-1,4-benzoxazine-7-carboxamide.

Molecular Properties

Compound NameN-[(4-aminosulfanylphenyl)methyl]-4-(4-methoxyphenyl)-2,3-dihydro-1,4-benzoxazine-7-carboxamide
PubChem CID134253915
Molecular FormulaC23H23N3O3S
Molecular Weight421.52 g/mol
Exact Mass421.15
IUPAC NameN-[(4-aminosulfanylphenyl)methyl]-4-(4-methoxyphenyl)-2,3-dihydro-1,4-benzoxazine-7-carboxamide
SMILESCOc1ccc(N2CCOc3cc(C(=O)NCc4ccc(SN)cc4)ccc32)cc1
InChIInChI=1S/C23H23N3O3S/c1-28-19-7-5-18(6-8-19)26-12-13-29-22-14-17(4-11-21(22)26)23(27)25-15-16-2-9-20(30-24)10-3-16/h2-11,14H,12-13,15,24H2,1H3,(H,25,27)
InChIKeyUPIPNEAWUWXIAC-UHFFFAOYSA-N
XLogP4.12
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(3,4-dimethoxyphenyl)-N-[(4-methylsulfanylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide
CID 134253858
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-methylsulfanylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide
CID 134254100
5-(4-fluorophenyl)-N-[(4-methylsulfanylphenyl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine-8-carboxamide
CID 142286455
4-(3,5-dicyclopropylphenyl)-N-[(4-ethylsulfanylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide
CID 156571472
4-(2,6-dicyclopropyl-4-pyridinyl)-N-[(4-ethylsulfanylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide
CID 156571590
4-(4-tert-butylphenyl)-N-[(4-methylsulfinylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide
CID 134254009
4-[3-(1-cyanocyclopropyl)phenyl]-N-[(4-methylsulfanylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide
CID 134254112
N-[(4-methylsulfanylphenyl)methyl]-4-(3-propan-2-yl-1,2-dihydrobenzimidazol-5-yl)-2,3-dihydro-1,4-benzoxazine-7-carboxamide
CID 142286586
7-methoxy-4-[4-[(sulfinatoamino)methyl]phenyl]-2,3-dihydro-1,4-benzoxazine
CID 155099995
1-[4-(2,5-dimethoxyphenyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-N-[(4-methylphenyl)methyl]ethenamine
CID 142286396
N-[(4-methylsulfanylphenyl)methyl]-5-(3-phenyl-2,3-dihydro-1-benzofuran-5-yl)-3,4-dihydro-2H-1,5-benzoxazepine-8-carboxamide
CID 142286542
N-[(4-methoxyphenyl)methyl]naphthalene-2-carboxamide
CID 883831

Frequently Asked Questions

What is the IUPAC name of N-[(4-aminosulfanylphenyl)methyl]-4-(4-methoxyphenyl)-2,3-dihydro-1,4-benzoxazine-7-carboxamide?
The IUPAC name of N-[(4-aminosulfanylphenyl)methyl]-4-(4-methoxyphenyl)-2,3-dihydro-1,4-benzoxazine-7-carboxamide (CID 134253915) is N-[(4-aminosulfanylphenyl)methyl]-4-(4-methoxyphenyl)-2,3-dihydro-1,4-benzoxazine-7-carboxamide.
What is the SMILES notation for N-[(4-aminosulfanylphenyl)methyl]-4-(4-methoxyphenyl)-2,3-dihydro-1,4-benzoxazine-7-carboxamide?
The canonical SMILES for N-[(4-aminosulfanylphenyl)methyl]-4-(4-methoxyphenyl)-2,3-dihydro-1,4-benzoxazine-7-carboxamide is COc1ccc(N2CCOc3cc(C(=O)NCc4ccc(SN)cc4)ccc32)cc1.
What is the InChIKey of N-[(4-aminosulfanylphenyl)methyl]-4-(4-methoxyphenyl)-2,3-dihydro-1,4-benzoxazine-7-carboxamide?
The InChIKey is UPIPNEAWUWXIAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3S/c1-28-19-7-5-18(6-8-19)26-12-13-29-22-14-17(4-11-21(22)26)23(27)25-15-16-2-9-20(30-24)10-3-16/h2-11,14H,12-13,15,24H2,1H3,(H,25,27).
What are the key properties of N-[(4-aminosulfanylphenyl)methyl]-4-(4-methoxyphenyl)-2,3-dihydro-1,4-benzoxazine-7-carboxamide?
N-[(4-aminosulfanylphenyl)methyl]-4-(4-methoxyphenyl)-2,3-dihydro-1,4-benzoxazine-7-carboxamide has a molecular weight of 421.52 g/mol, XLogP of 4.12, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-aminosulfanylphenyl)methyl]-4-(4-methoxyphenyl)-2,3-dihydro-1,4-benzoxazine-7-carboxamide is sourced from PubChem (CID 134253915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).