2-oxo-3-propan-2-yl-N-(1-pyridin-2-yl-2-thiophen-3-ylethyl)-1,3-benzoxazole-6-sulfonamide

C21H21N3O4S2 — CID 110222210

IUPAC2-oxo-3-propan-2-yl-N-(1-pyridin-2-yl-2-thiophen-3-ylethyl)-1,3-benzoxazole-6-sulfonamide
SMILESCC(C)n1c(=O)oc2cc(S(=O)(=O)NC(Cc3ccsc3)c3ccccn3)ccc21
InChIInChI=1S/C21H21N3O4S2/c1-14(2)24-19-7-6-16(12-20(19)28-21(24)25)30(26,27)23-18(11-15-8-10-29-13-15)17-5-3-4-9-22-17/h3-10,12-14,18,23H,11H2,1-2H3
InChIKeyGWJIFBGMDPHRGE-UHFFFAOYSA-N
MW443.55 g/mol
LogP3.89
Rot. Bonds7

About 2-oxo-3-propan-2-yl-N-(1-pyridin-2-yl-2-thiophen-3-ylethyl)-1,3-benzoxazole-6-sulfonamide

2-oxo-3-propan-2-yl-N-(1-pyridin-2-yl-2-thiophen-3-ylethyl)-1,3-benzoxazole-6-sulfonamide (PubChem CID 110222210) has the molecular formula C21H21N3O4S2 and a molecular weight of 443.55 g/mol. Its IUPAC name is 2-oxo-3-propan-2-yl-N-(1-pyridin-2-yl-2-thiophen-3-ylethyl)-1,3-benzoxazole-6-sulfonamide.

Molecular Properties

Compound Name2-oxo-3-propan-2-yl-N-(1-pyridin-2-yl-2-thiophen-3-ylethyl)-1,3-benzoxazole-6-sulfonamide
PubChem CID110222210
Molecular FormulaC21H21N3O4S2
Molecular Weight443.55 g/mol
Exact Mass443.10
IUPAC Name2-oxo-3-propan-2-yl-N-(1-pyridin-2-yl-2-thiophen-3-ylethyl)-1,3-benzoxazole-6-sulfonamide
SMILESCC(C)n1c(=O)oc2cc(S(=O)(=O)NC(Cc3ccsc3)c3ccccn3)ccc21
InChIInChI=1S/C21H21N3O4S2/c1-14(2)24-19-7-6-16(12-20(19)28-21(24)25)30(26,27)23-18(11-15-8-10-29-13-15)17-5-3-4-9-22-17/h3-10,12-14,18,23H,11H2,1-2H3
InChIKeyGWJIFBGMDPHRGE-UHFFFAOYSA-N
XLogP3.89
TPSA94.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-3-propan-2-yl-N-(1-pyridin-2-yl-2-thiophen-3-ylethyl)-1,3-benzoxazole-6-sulfonamide?
The IUPAC name of 2-oxo-3-propan-2-yl-N-(1-pyridin-2-yl-2-thiophen-3-ylethyl)-1,3-benzoxazole-6-sulfonamide (CID 110222210) is 2-oxo-3-propan-2-yl-N-(1-pyridin-2-yl-2-thiophen-3-ylethyl)-1,3-benzoxazole-6-sulfonamide.
What is the SMILES notation for 2-oxo-3-propan-2-yl-N-(1-pyridin-2-yl-2-thiophen-3-ylethyl)-1,3-benzoxazole-6-sulfonamide?
The canonical SMILES for 2-oxo-3-propan-2-yl-N-(1-pyridin-2-yl-2-thiophen-3-ylethyl)-1,3-benzoxazole-6-sulfonamide is CC(C)n1c(=O)oc2cc(S(=O)(=O)NC(Cc3ccsc3)c3ccccn3)ccc21.
What is the InChIKey of 2-oxo-3-propan-2-yl-N-(1-pyridin-2-yl-2-thiophen-3-ylethyl)-1,3-benzoxazole-6-sulfonamide?
The InChIKey is GWJIFBGMDPHRGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4S2/c1-14(2)24-19-7-6-16(12-20(19)28-21(24)25)30(26,27)23-18(11-15-8-10-29-13-15)17-5-3-4-9-22-17/h3-10,12-14,18,23H,11H2,1-2H3.
What are the key properties of 2-oxo-3-propan-2-yl-N-(1-pyridin-2-yl-2-thiophen-3-ylethyl)-1,3-benzoxazole-6-sulfonamide?
2-oxo-3-propan-2-yl-N-(1-pyridin-2-yl-2-thiophen-3-ylethyl)-1,3-benzoxazole-6-sulfonamide has a molecular weight of 443.55 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-3-propan-2-yl-N-(1-pyridin-2-yl-2-thiophen-3-ylethyl)-1,3-benzoxazole-6-sulfonamide is sourced from PubChem (CID 110222210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).