4-(3-ethoxyphenyl)-N-[(5-methylsulfonyl-2-pyridinyl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide

C24H25N3O5S — CID 134254036

IUPAC4-(3-ethoxyphenyl)-N-[(5-methylsulfonyl-2-pyridinyl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide
SMILESCCOc1cccc(N2CCOc3cc(C(=O)NCc4ccc(S(C)(=O)=O)cn4)ccc32)c1
InChIInChI=1S/C24H25N3O5S/c1-3-31-20-6-4-5-19(14-20)27-11-12-32-23-13-17(7-10-22(23)27)24(28)26-15-18-8-9-21(16-25-18)33(2,29)30/h4-10,13-14,16H,3,11-12,15H2,1-2H3,(H,26,28)
InChIKeyQFCTVHKUQAQRKP-UHFFFAOYSA-N
MW467.55 g/mol
LogP3.34
Rot. Bonds7

About 4-(3-ethoxyphenyl)-N-[(5-methylsulfonyl-2-pyridinyl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide

4-(3-ethoxyphenyl)-N-[(5-methylsulfonyl-2-pyridinyl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide (PubChem CID 134254036) has the molecular formula C24H25N3O5S and a molecular weight of 467.55 g/mol. Its IUPAC name is 4-(3-ethoxyphenyl)-N-[(5-methylsulfonyl-2-pyridinyl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide.

Molecular Properties

Compound Name4-(3-ethoxyphenyl)-N-[(5-methylsulfonyl-2-pyridinyl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide
PubChem CID134254036
Molecular FormulaC24H25N3O5S
Molecular Weight467.55 g/mol
Exact Mass467.15
IUPAC Name4-(3-ethoxyphenyl)-N-[(5-methylsulfonyl-2-pyridinyl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide
SMILESCCOc1cccc(N2CCOc3cc(C(=O)NCc4ccc(S(C)(=O)=O)cn4)ccc32)c1
InChIInChI=1S/C24H25N3O5S/c1-3-31-20-6-4-5-19(14-20)27-11-12-32-23-13-17(7-10-22(23)27)24(28)26-15-18-8-9-21(16-25-18)33(2,29)30/h4-10,13-14,16H,3,11-12,15H2,1-2H3,(H,26,28)
InChIKeyQFCTVHKUQAQRKP-UHFFFAOYSA-N
XLogP3.34
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.55
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(3-ethoxyphenyl)-N-[(5-methylsulfonyl-2-pyridinyl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide?
The IUPAC name of 4-(3-ethoxyphenyl)-N-[(5-methylsulfonyl-2-pyridinyl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide (CID 134254036) is 4-(3-ethoxyphenyl)-N-[(5-methylsulfonyl-2-pyridinyl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide.
What is the SMILES notation for 4-(3-ethoxyphenyl)-N-[(5-methylsulfonyl-2-pyridinyl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide?
The canonical SMILES for 4-(3-ethoxyphenyl)-N-[(5-methylsulfonyl-2-pyridinyl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide is CCOc1cccc(N2CCOc3cc(C(=O)NCc4ccc(S(C)(=O)=O)cn4)ccc32)c1.
What is the InChIKey of 4-(3-ethoxyphenyl)-N-[(5-methylsulfonyl-2-pyridinyl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide?
The InChIKey is QFCTVHKUQAQRKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O5S/c1-3-31-20-6-4-5-19(14-20)27-11-12-32-23-13-17(7-10-22(23)27)24(28)26-15-18-8-9-21(16-25-18)33(2,29)30/h4-10,13-14,16H,3,11-12,15H2,1-2H3,(H,26,28).
What are the key properties of 4-(3-ethoxyphenyl)-N-[(5-methylsulfonyl-2-pyridinyl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide?
4-(3-ethoxyphenyl)-N-[(5-methylsulfonyl-2-pyridinyl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide has a molecular weight of 467.55 g/mol, XLogP of 3.34, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethoxyphenyl)-N-[(5-methylsulfonyl-2-pyridinyl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide is sourced from PubChem (CID 134254036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).