N-methyl-N-(pyridin-2-ylmethyl)-3-(2-thiophen-2-yl-1,3-oxazol-4-yl)-1,2-benzoxazole-5-carboxamide

C22H16N4O3S — CID 97446381

IUPACN-methyl-N-(pyridin-2-ylmethyl)-3-(2-thiophen-2-yl-1,3-oxazol-4-yl)-1,2-benzoxazole-5-carboxamide
SMILESCN(Cc1ccccn1)C(=O)c1ccc2onc(-c3coc(-c4cccs4)n3)c2c1
InChIInChI=1S/C22H16N4O3S/c1-26(12-15-5-2-3-9-23-15)22(27)14-7-8-18-16(11-14)20(25-29-18)17-13-28-21(24-17)19-6-4-10-30-19/h2-11,13H,12H2,1H3
InChIKeyRQDVOMGAOUBJTI-UHFFFAOYSA-N
MW416.46 g/mol
LogP4.88
Rot. Bonds5

About N-methyl-N-(pyridin-2-ylmethyl)-3-(2-thiophen-2-yl-1,3-oxazol-4-yl)-1,2-benzoxazole-5-carboxamide

N-methyl-N-(pyridin-2-ylmethyl)-3-(2-thiophen-2-yl-1,3-oxazol-4-yl)-1,2-benzoxazole-5-carboxamide (PubChem CID 97446381) has the molecular formula C22H16N4O3S and a molecular weight of 416.46 g/mol. Its IUPAC name is N-methyl-N-(pyridin-2-ylmethyl)-3-(2-thiophen-2-yl-1,3-oxazol-4-yl)-1,2-benzoxazole-5-carboxamide.

Molecular Properties

Compound NameN-methyl-N-(pyridin-2-ylmethyl)-3-(2-thiophen-2-yl-1,3-oxazol-4-yl)-1,2-benzoxazole-5-carboxamide
PubChem CID97446381
Molecular FormulaC22H16N4O3S
Molecular Weight416.46 g/mol
Exact Mass416.09
IUPAC NameN-methyl-N-(pyridin-2-ylmethyl)-3-(2-thiophen-2-yl-1,3-oxazol-4-yl)-1,2-benzoxazole-5-carboxamide
SMILESCN(Cc1ccccn1)C(=O)c1ccc2onc(-c3coc(-c4cccs4)n3)c2c1
InChIInChI=1S/C22H16N4O3S/c1-26(12-15-5-2-3-9-23-15)22(27)14-7-8-18-16(11-14)20(25-29-18)17-13-28-21(24-17)19-6-4-10-30-19/h2-11,13H,12H2,1H3
InChIKeyRQDVOMGAOUBJTI-UHFFFAOYSA-N
XLogP4.88
TPSA85.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[3-[2-(4-Fluorophenyl)-1,3-oxazol-4-yl]-1,2-benzoxazol-5-yl]-2-pyridin-2-ylethanone
CID 134689580
N-[2-(dimethylamino)-2-oxoethyl]-3-(2-phenyl-1,3-oxazol-4-yl)-1,2-benzoxazole-5-carboxamide
CID 97526198
[3-(2-Methyl-1,3-oxazol-4-yl)-1,2-benzoxazol-5-yl]-pyrrolidin-1-ylmethanone
CID 97526238
3-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-N,N-bis(2-methoxyethyl)-1,2-benzoxazole-5-carboxamide
CID 97361855
[3-[2-(4-Fluorophenyl)-1,3-oxazol-4-yl]-1,2-benzoxazol-5-yl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 97361856
[3-[2-(4-Fluorophenyl)-1,3-oxazol-4-yl]-1,2-benzoxazol-5-yl]-morpholin-4-ylmethanone
CID 97407374
3-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-N-(2-pyridin-3-ylethyl)-1,2-benzoxazole-5-carboxamide
CID 97446331
3-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-N-(pyridin-3-ylmethyl)-1,2-benzoxazole-5-carboxamide
CID 97446332
3-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-N-[(5-methylpyrazin-2-yl)methyl]-1,2-benzoxazole-5-carboxamide
CID 97446333
3-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-N-(thiophen-2-ylmethyl)-1,2-benzoxazole-5-carboxamide
CID 97446334
[4-(Dimethylamino)piperidin-1-yl]-[3-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-1,2-benzoxazol-5-yl]methanone
CID 97446335
3-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-N-(2-methoxyethyl)-N-methyl-1,2-benzoxazole-5-carboxamide
CID 97446336

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(pyridin-2-ylmethyl)-3-(2-thiophen-2-yl-1,3-oxazol-4-yl)-1,2-benzoxazole-5-carboxamide?
The IUPAC name of N-methyl-N-(pyridin-2-ylmethyl)-3-(2-thiophen-2-yl-1,3-oxazol-4-yl)-1,2-benzoxazole-5-carboxamide (CID 97446381) is N-methyl-N-(pyridin-2-ylmethyl)-3-(2-thiophen-2-yl-1,3-oxazol-4-yl)-1,2-benzoxazole-5-carboxamide.
What is the SMILES notation for N-methyl-N-(pyridin-2-ylmethyl)-3-(2-thiophen-2-yl-1,3-oxazol-4-yl)-1,2-benzoxazole-5-carboxamide?
The canonical SMILES for N-methyl-N-(pyridin-2-ylmethyl)-3-(2-thiophen-2-yl-1,3-oxazol-4-yl)-1,2-benzoxazole-5-carboxamide is CN(Cc1ccccn1)C(=O)c1ccc2onc(-c3coc(-c4cccs4)n3)c2c1.
What is the InChIKey of N-methyl-N-(pyridin-2-ylmethyl)-3-(2-thiophen-2-yl-1,3-oxazol-4-yl)-1,2-benzoxazole-5-carboxamide?
The InChIKey is RQDVOMGAOUBJTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O3S/c1-26(12-15-5-2-3-9-23-15)22(27)14-7-8-18-16(11-14)20(25-29-18)17-13-28-21(24-17)19-6-4-10-30-19/h2-11,13H,12H2,1H3.
What are the key properties of N-methyl-N-(pyridin-2-ylmethyl)-3-(2-thiophen-2-yl-1,3-oxazol-4-yl)-1,2-benzoxazole-5-carboxamide?
N-methyl-N-(pyridin-2-ylmethyl)-3-(2-thiophen-2-yl-1,3-oxazol-4-yl)-1,2-benzoxazole-5-carboxamide has a molecular weight of 416.46 g/mol, XLogP of 4.88, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(pyridin-2-ylmethyl)-3-(2-thiophen-2-yl-1,3-oxazol-4-yl)-1,2-benzoxazole-5-carboxamide is sourced from PubChem (CID 97446381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).