4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-3-oxo-N-(pyridin-2-ylmethyl)-1,4-benzoxazine-7-sulfonamide

C21H21N5O5S — CID 53199212

IUPAC4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-3-oxo-N-(pyridin-2-ylmethyl)-1,4-benzoxazine-7-sulfonamide
SMILESCc1cc2c(cc1S(=O)(=O)NCc1ccccn1)OCC(=O)N2Cc1noc(C2CC2)n1
InChIInChI=1S/C21H21N5O5S/c1-13-8-16-17(9-18(13)32(28,29)23-10-15-4-2-3-7-22-15)30-12-20(27)26(16)11-19-24-21(31-25-19)14-5-6-14/h2-4,7-9,14,23H,5-6,10-12H2,1H3
InChIKeyRCQUTYXBWXABEZ-UHFFFAOYSA-N
MW455.50 g/mol
LogP2.05
Rot. Bonds7

About 4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-3-oxo-N-(pyridin-2-ylmethyl)-1,4-benzoxazine-7-sulfonamide

4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-3-oxo-N-(pyridin-2-ylmethyl)-1,4-benzoxazine-7-sulfonamide (PubChem CID 53199212) has the molecular formula C21H21N5O5S and a molecular weight of 455.50 g/mol. Its IUPAC name is 4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-3-oxo-N-(pyridin-2-ylmethyl)-1,4-benzoxazine-7-sulfonamide.

Molecular Properties

Compound Name4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-3-oxo-N-(pyridin-2-ylmethyl)-1,4-benzoxazine-7-sulfonamide
PubChem CID53199212
Molecular FormulaC21H21N5O5S
Molecular Weight455.50 g/mol
Exact Mass455.13
IUPAC Name4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-3-oxo-N-(pyridin-2-ylmethyl)-1,4-benzoxazine-7-sulfonamide
SMILESCc1cc2c(cc1S(=O)(=O)NCc1ccccn1)OCC(=O)N2Cc1noc(C2CC2)n1
InChIInChI=1S/C21H21N5O5S/c1-13-8-16-17(9-18(13)32(28,29)23-10-15-4-2-3-7-22-15)30-12-20(27)26(16)11-19-24-21(31-25-19)14-5-6-14/h2-4,7-9,14,23H,5-6,10-12H2,1H3
InChIKeyRCQUTYXBWXABEZ-UHFFFAOYSA-N
XLogP2.05
TPSA127.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.50
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-3-oxo-N-(pyridin-2-ylmethyl)-1,4-benzoxazine-7-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-N-[(3-methylphenyl)methyl]-3-oxo-1,4-benzoxazine-7-sulfonamide
CID 53106758
4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-3-oxo-N-(4-propan-2-ylphenyl)-1,4-benzoxazine-7-sulfonamide
CID 53106732
N-[2-(azepan-1-yl)ethyl]-4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-3-oxo-1,4-benzoxazine-7-sulfonamide
CID 53106755
4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-(2,4-dimethylphenyl)-6-methyl-3-oxo-1,4-benzoxazine-7-sulfonamide
CID 53106775
N-(2-chloro-4-methylphenyl)-4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-3-oxo-1,4-benzoxazine-7-sulfonamide
CID 53106717
N-benzyl-4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-7-sulfonamide
CID 53106721
N-[(4-methoxyphenyl)methyl]-6-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-7-sulfonamide
CID 53106561
4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazine-6-sulfonamide
CID 50824769
N-cycloheptyl-6-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-7-sulfonamide
CID 53106551
4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-N-(pyridin-3-ylmethyl)-1,4-benzoxazine-6-sulfonamide
CID 50824507
N-[(4-chlorophenyl)methyl]-4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-6-sulfonamide
CID 50824607
6-chloro-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-N-[(2-methylphenyl)methyl]-3-oxo-1,4-benzoxazine-7-sulfonamide
CID 53106458

Frequently Asked Questions

What is the IUPAC name of 4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-3-oxo-N-(pyridin-2-ylmethyl)-1,4-benzoxazine-7-sulfonamide?
The IUPAC name of 4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-3-oxo-N-(pyridin-2-ylmethyl)-1,4-benzoxazine-7-sulfonamide (CID 53199212) is 4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-3-oxo-N-(pyridin-2-ylmethyl)-1,4-benzoxazine-7-sulfonamide.
What is the SMILES notation for 4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-3-oxo-N-(pyridin-2-ylmethyl)-1,4-benzoxazine-7-sulfonamide?
The canonical SMILES for 4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-3-oxo-N-(pyridin-2-ylmethyl)-1,4-benzoxazine-7-sulfonamide is Cc1cc2c(cc1S(=O)(=O)NCc1ccccn1)OCC(=O)N2Cc1noc(C2CC2)n1.
What is the InChIKey of 4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-3-oxo-N-(pyridin-2-ylmethyl)-1,4-benzoxazine-7-sulfonamide?
The InChIKey is RCQUTYXBWXABEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O5S/c1-13-8-16-17(9-18(13)32(28,29)23-10-15-4-2-3-7-22-15)30-12-20(27)26(16)11-19-24-21(31-25-19)14-5-6-14/h2-4,7-9,14,23H,5-6,10-12H2,1H3.
What are the key properties of 4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-3-oxo-N-(pyridin-2-ylmethyl)-1,4-benzoxazine-7-sulfonamide?
4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-3-oxo-N-(pyridin-2-ylmethyl)-1,4-benzoxazine-7-sulfonamide has a molecular weight of 455.50 g/mol, XLogP of 2.05, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-3-oxo-N-(pyridin-2-ylmethyl)-1,4-benzoxazine-7-sulfonamide is sourced from PubChem (CID 53199212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).