3-methyl-N-(2-pyridin-3-yl-1,3-benzoxazol-5-yl)-1-benzothiophene-2-carboxamide

C22H15N3O2S — CID 3541832

IUPAC3-methyl-N-(2-pyridin-3-yl-1,3-benzoxazol-5-yl)-1-benzothiophene-2-carboxamide
SMILESCc1c(C(=O)Nc2ccc3oc(-c4cccnc4)nc3c2)sc2ccccc12
InChIInChI=1S/C22H15N3O2S/c1-13-16-6-2-3-7-19(16)28-20(13)21(26)24-15-8-9-18-17(11-15)25-22(27-18)14-5-4-10-23-12-14/h2-12H,1H3,(H,24,26)
InChIKeyIXLJLWOHUJONRN-UHFFFAOYSA-N
MW385.45 g/mol
LogP5.67
Rot. Bonds3

About 3-methyl-N-(2-pyridin-3-yl-1,3-benzoxazol-5-yl)-1-benzothiophene-2-carboxamide

3-methyl-N-(2-pyridin-3-yl-1,3-benzoxazol-5-yl)-1-benzothiophene-2-carboxamide (PubChem CID 3541832) has the molecular formula C22H15N3O2S and a molecular weight of 385.45 g/mol. Its IUPAC name is 3-methyl-N-(2-pyridin-3-yl-1,3-benzoxazol-5-yl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-methyl-N-(2-pyridin-3-yl-1,3-benzoxazol-5-yl)-1-benzothiophene-2-carboxamide
PubChem CID3541832
Molecular FormulaC22H15N3O2S
Molecular Weight385.45 g/mol
Exact Mass385.09
IUPAC Name3-methyl-N-(2-pyridin-3-yl-1,3-benzoxazol-5-yl)-1-benzothiophene-2-carboxamide
SMILESCc1c(C(=O)Nc2ccc3oc(-c4cccnc4)nc3c2)sc2ccccc12
InChIInChI=1S/C22H15N3O2S/c1-13-16-6-2-3-7-19(16)28-20(13)21(26)24-15-8-9-18-17(11-15)25-22(27-18)14-5-4-10-23-12-14/h2-12H,1H3,(H,24,26)
InChIKeyIXLJLWOHUJONRN-UHFFFAOYSA-N
XLogP5.67
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.45
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-fluoro-N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)benzamide
CID 675056
N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)benzamide
CID 921484
3-ethoxy-N-[2-(pyridin-3-yl)-1,3-benzoxazol-5-yl]benzamide
CID 1414353
N-(2-Pyridin-3-yl-benzooxazol-5-yl)-nicotinamide
CID 646942
2-Phenyl-N-(2-pyridin-4-yl-benzooxazol-5-yl)-acetamide
CID 649646
N-(2-phenyl-1,3-benzoxazol-5-yl)pyridine-3-carboxamide
CID 650941
N-[2-(pyridin-3-yl)-1,3-benzoxazol-5-yl]pentanamide
CID 665180
(2R)-2-phenyl-N-[2-(4-pyridyl)-1,3-benzoxazol-5-yl]propanamide
CID 71662589
N-[2-(pyridin-3-yl)-1,3-benzoxazol-5-yl]hexanamide
CID 659671
2-fluoro-N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)benzamide
CID 659778
3-methyl-N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)benzamide
CID 699259
N-(2-phenyl-1,3-benzoxazol-5-yl)thiophene-2-carboxamide
CID 401588

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(2-pyridin-3-yl-1,3-benzoxazol-5-yl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-methyl-N-(2-pyridin-3-yl-1,3-benzoxazol-5-yl)-1-benzothiophene-2-carboxamide (CID 3541832) is 3-methyl-N-(2-pyridin-3-yl-1,3-benzoxazol-5-yl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-methyl-N-(2-pyridin-3-yl-1,3-benzoxazol-5-yl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-methyl-N-(2-pyridin-3-yl-1,3-benzoxazol-5-yl)-1-benzothiophene-2-carboxamide is Cc1c(C(=O)Nc2ccc3oc(-c4cccnc4)nc3c2)sc2ccccc12.
What is the InChIKey of 3-methyl-N-(2-pyridin-3-yl-1,3-benzoxazol-5-yl)-1-benzothiophene-2-carboxamide?
The InChIKey is IXLJLWOHUJONRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N3O2S/c1-13-16-6-2-3-7-19(16)28-20(13)21(26)24-15-8-9-18-17(11-15)25-22(27-18)14-5-4-10-23-12-14/h2-12H,1H3,(H,24,26).
What are the key properties of 3-methyl-N-(2-pyridin-3-yl-1,3-benzoxazol-5-yl)-1-benzothiophene-2-carboxamide?
3-methyl-N-(2-pyridin-3-yl-1,3-benzoxazol-5-yl)-1-benzothiophene-2-carboxamide has a molecular weight of 385.45 g/mol, XLogP of 5.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(2-pyridin-3-yl-1,3-benzoxazol-5-yl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 3541832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).