3-methyl-2-oxo-N-[(2-thiophen-2-yl-3-pyridinyl)methyl]-1,3-benzoxazole-5-sulfonamide

C18H15N3O4S2 — CID 91625869

IUPAC3-methyl-2-oxo-N-[(2-thiophen-2-yl-3-pyridinyl)methyl]-1,3-benzoxazole-5-sulfonamide
SMILESCn1c(=O)oc2ccc(S(=O)(=O)NCc3cccnc3-c3cccs3)cc21
InChIInChI=1S/C18H15N3O4S2/c1-21-14-10-13(6-7-15(14)25-18(21)22)27(23,24)20-11-12-4-2-8-19-17(12)16-5-3-9-26-16/h2-10,20H,11H2,1H3
InChIKeyBERRXGBQMSMWIT-UHFFFAOYSA-N
MW401.47 g/mol
LogP2.73
Rot. Bonds5

About 3-methyl-2-oxo-N-[(2-thiophen-2-yl-3-pyridinyl)methyl]-1,3-benzoxazole-5-sulfonamide

3-methyl-2-oxo-N-[(2-thiophen-2-yl-3-pyridinyl)methyl]-1,3-benzoxazole-5-sulfonamide (PubChem CID 91625869) has the molecular formula C18H15N3O4S2 and a molecular weight of 401.47 g/mol. Its IUPAC name is 3-methyl-2-oxo-N-[(2-thiophen-2-yl-3-pyridinyl)methyl]-1,3-benzoxazole-5-sulfonamide.

Molecular Properties

Compound Name3-methyl-2-oxo-N-[(2-thiophen-2-yl-3-pyridinyl)methyl]-1,3-benzoxazole-5-sulfonamide
PubChem CID91625869
Molecular FormulaC18H15N3O4S2
Molecular Weight401.47 g/mol
Exact Mass401.05
IUPAC Name3-methyl-2-oxo-N-[(2-thiophen-2-yl-3-pyridinyl)methyl]-1,3-benzoxazole-5-sulfonamide
SMILESCn1c(=O)oc2ccc(S(=O)(=O)NCc3cccnc3-c3cccs3)cc21
InChIInChI=1S/C18H15N3O4S2/c1-21-14-10-13(6-7-15(14)25-18(21)22)27(23,24)20-11-12-4-2-8-19-17(12)16-5-3-9-26-16/h2-10,20H,11H2,1H3
InChIKeyBERRXGBQMSMWIT-UHFFFAOYSA-N
XLogP2.73
TPSA94.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-methyl-2-oxo-N-[(2-thiophen-2-yl-3-pyridinyl)methyl]-1,3-benzoxazole-5-sulfonamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-oxo-N-[(2-thiophen-2-yl-3-pyridinyl)methyl]-1,3-benzoxazole-5-sulfonamide?
The IUPAC name of 3-methyl-2-oxo-N-[(2-thiophen-2-yl-3-pyridinyl)methyl]-1,3-benzoxazole-5-sulfonamide (CID 91625869) is 3-methyl-2-oxo-N-[(2-thiophen-2-yl-3-pyridinyl)methyl]-1,3-benzoxazole-5-sulfonamide.
What is the SMILES notation for 3-methyl-2-oxo-N-[(2-thiophen-2-yl-3-pyridinyl)methyl]-1,3-benzoxazole-5-sulfonamide?
The canonical SMILES for 3-methyl-2-oxo-N-[(2-thiophen-2-yl-3-pyridinyl)methyl]-1,3-benzoxazole-5-sulfonamide is Cn1c(=O)oc2ccc(S(=O)(=O)NCc3cccnc3-c3cccs3)cc21.
What is the InChIKey of 3-methyl-2-oxo-N-[(2-thiophen-2-yl-3-pyridinyl)methyl]-1,3-benzoxazole-5-sulfonamide?
The InChIKey is BERRXGBQMSMWIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O4S2/c1-21-14-10-13(6-7-15(14)25-18(21)22)27(23,24)20-11-12-4-2-8-19-17(12)16-5-3-9-26-16/h2-10,20H,11H2,1H3.
What are the key properties of 3-methyl-2-oxo-N-[(2-thiophen-2-yl-3-pyridinyl)methyl]-1,3-benzoxazole-5-sulfonamide?
3-methyl-2-oxo-N-[(2-thiophen-2-yl-3-pyridinyl)methyl]-1,3-benzoxazole-5-sulfonamide has a molecular weight of 401.47 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-oxo-N-[(2-thiophen-2-yl-3-pyridinyl)methyl]-1,3-benzoxazole-5-sulfonamide is sourced from PubChem (CID 91625869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).