2-(2-chloro-4-pyridinyl)-N-(thiophen-2-ylmethyl)-1,3-benzoxazole-5-carboxamide

C18H12ClN3O2S — CID 134798020

IUPAC2-(2-chloro-4-pyridinyl)-N-(thiophen-2-ylmethyl)-1,3-benzoxazole-5-carboxamide
SMILESO=C(NCc1cccs1)c1ccc2oc(-c3ccnc(Cl)c3)nc2c1
InChIInChI=1S/C18H12ClN3O2S/c19-16-9-12(5-6-20-16)18-22-14-8-11(3-4-15(14)24-18)17(23)21-10-13-2-1-7-25-13/h1-9H,10H2,(H,21,23)
InChIKeyIQSBTRLKXBRAQJ-UHFFFAOYSA-N
MW369.83 g/mol
LogP4.53
Rot. Bonds4

About 2-(2-chloro-4-pyridinyl)-N-(thiophen-2-ylmethyl)-1,3-benzoxazole-5-carboxamide

2-(2-chloro-4-pyridinyl)-N-(thiophen-2-ylmethyl)-1,3-benzoxazole-5-carboxamide (PubChem CID 134798020) has the molecular formula C18H12ClN3O2S and a molecular weight of 369.83 g/mol. Its IUPAC name is 2-(2-chloro-4-pyridinyl)-N-(thiophen-2-ylmethyl)-1,3-benzoxazole-5-carboxamide.

Molecular Properties

Compound Name2-(2-chloro-4-pyridinyl)-N-(thiophen-2-ylmethyl)-1,3-benzoxazole-5-carboxamide
PubChem CID134798020
Molecular FormulaC18H12ClN3O2S
Molecular Weight369.83 g/mol
Exact Mass369.03
IUPAC Name2-(2-chloro-4-pyridinyl)-N-(thiophen-2-ylmethyl)-1,3-benzoxazole-5-carboxamide
SMILESO=C(NCc1cccs1)c1ccc2oc(-c3ccnc(Cl)c3)nc2c1
InChIInChI=1S/C18H12ClN3O2S/c19-16-9-12(5-6-20-16)18-22-14-8-11(3-4-15(14)24-18)17(23)21-10-13-2-1-7-25-13/h1-9H,10H2,(H,21,23)
InChIKeyIQSBTRLKXBRAQJ-UHFFFAOYSA-N
XLogP4.53
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.83
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-pyridinyl)-N-(thiophen-2-ylmethyl)-1,3-benzoxazole-5-carboxamide?
The IUPAC name of 2-(2-chloro-4-pyridinyl)-N-(thiophen-2-ylmethyl)-1,3-benzoxazole-5-carboxamide (CID 134798020) is 2-(2-chloro-4-pyridinyl)-N-(thiophen-2-ylmethyl)-1,3-benzoxazole-5-carboxamide.
What is the SMILES notation for 2-(2-chloro-4-pyridinyl)-N-(thiophen-2-ylmethyl)-1,3-benzoxazole-5-carboxamide?
The canonical SMILES for 2-(2-chloro-4-pyridinyl)-N-(thiophen-2-ylmethyl)-1,3-benzoxazole-5-carboxamide is O=C(NCc1cccs1)c1ccc2oc(-c3ccnc(Cl)c3)nc2c1.
What is the InChIKey of 2-(2-chloro-4-pyridinyl)-N-(thiophen-2-ylmethyl)-1,3-benzoxazole-5-carboxamide?
The InChIKey is IQSBTRLKXBRAQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClN3O2S/c19-16-9-12(5-6-20-16)18-22-14-8-11(3-4-15(14)24-18)17(23)21-10-13-2-1-7-25-13/h1-9H,10H2,(H,21,23).
What are the key properties of 2-(2-chloro-4-pyridinyl)-N-(thiophen-2-ylmethyl)-1,3-benzoxazole-5-carboxamide?
2-(2-chloro-4-pyridinyl)-N-(thiophen-2-ylmethyl)-1,3-benzoxazole-5-carboxamide has a molecular weight of 369.83 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-pyridinyl)-N-(thiophen-2-ylmethyl)-1,3-benzoxazole-5-carboxamide is sourced from PubChem (CID 134798020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).