N-[4-(2-carbamoylphenyl)-3-(1,3-thiazol-2-yl)-1,2-oxazol-5-yl]-2-methylbenzamide

C21H16N4O3S — CID 174473651

IUPACN-[4-(2-carbamoylphenyl)-3-(1,3-thiazol-2-yl)-1,2-oxazol-5-yl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)Nc1onc(-c2nccs2)c1-c1ccccc1C(N)=O
InChIInChI=1S/C21H16N4O3S/c1-12-6-2-3-7-13(12)19(27)24-20-16(14-8-4-5-9-15(14)18(22)26)17(25-28-20)21-23-10-11-29-21/h2-11H,1H3,(H2,22,26)(H,24,27)
InChIKeyMFCOMBDHADPUKB-UHFFFAOYSA-N
MW404.45 g/mol
LogP4.12
Rot. Bonds5

About N-[4-(2-carbamoylphenyl)-3-(1,3-thiazol-2-yl)-1,2-oxazol-5-yl]-2-methylbenzamide

N-[4-(2-carbamoylphenyl)-3-(1,3-thiazol-2-yl)-1,2-oxazol-5-yl]-2-methylbenzamide (PubChem CID 174473651) has the molecular formula C21H16N4O3S and a molecular weight of 404.45 g/mol. Its IUPAC name is N-[4-(2-carbamoylphenyl)-3-(1,3-thiazol-2-yl)-1,2-oxazol-5-yl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[4-(2-carbamoylphenyl)-3-(1,3-thiazol-2-yl)-1,2-oxazol-5-yl]-2-methylbenzamide
PubChem CID174473651
Molecular FormulaC21H16N4O3S
Molecular Weight404.45 g/mol
Exact Mass404.09
IUPAC NameN-[4-(2-carbamoylphenyl)-3-(1,3-thiazol-2-yl)-1,2-oxazol-5-yl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)Nc1onc(-c2nccs2)c1-c1ccccc1C(N)=O
InChIInChI=1S/C21H16N4O3S/c1-12-6-2-3-7-13(12)19(27)24-20-16(14-8-4-5-9-15(14)18(22)26)17(25-28-20)21-23-10-11-29-21/h2-11H,1H3,(H2,22,26)(H,24,27)
InChIKeyMFCOMBDHADPUKB-UHFFFAOYSA-N
XLogP4.12
TPSA111.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2-carbamoylphenyl)-3-(1,3-thiazol-2-yl)-1,2-oxazol-5-yl]-2-methylbenzamide?
The IUPAC name of N-[4-(2-carbamoylphenyl)-3-(1,3-thiazol-2-yl)-1,2-oxazol-5-yl]-2-methylbenzamide (CID 174473651) is N-[4-(2-carbamoylphenyl)-3-(1,3-thiazol-2-yl)-1,2-oxazol-5-yl]-2-methylbenzamide.
What is the SMILES notation for N-[4-(2-carbamoylphenyl)-3-(1,3-thiazol-2-yl)-1,2-oxazol-5-yl]-2-methylbenzamide?
The canonical SMILES for N-[4-(2-carbamoylphenyl)-3-(1,3-thiazol-2-yl)-1,2-oxazol-5-yl]-2-methylbenzamide is Cc1ccccc1C(=O)Nc1onc(-c2nccs2)c1-c1ccccc1C(N)=O.
What is the InChIKey of N-[4-(2-carbamoylphenyl)-3-(1,3-thiazol-2-yl)-1,2-oxazol-5-yl]-2-methylbenzamide?
The InChIKey is MFCOMBDHADPUKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O3S/c1-12-6-2-3-7-13(12)19(27)24-20-16(14-8-4-5-9-15(14)18(22)26)17(25-28-20)21-23-10-11-29-21/h2-11H,1H3,(H2,22,26)(H,24,27).
What are the key properties of N-[4-(2-carbamoylphenyl)-3-(1,3-thiazol-2-yl)-1,2-oxazol-5-yl]-2-methylbenzamide?
N-[4-(2-carbamoylphenyl)-3-(1,3-thiazol-2-yl)-1,2-oxazol-5-yl]-2-methylbenzamide has a molecular weight of 404.45 g/mol, XLogP of 4.12, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-carbamoylphenyl)-3-(1,3-thiazol-2-yl)-1,2-oxazol-5-yl]-2-methylbenzamide is sourced from PubChem (CID 174473651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).