5-methyl-N-[3-[5-methyl-4-[[(2-pyrazol-1-ylbenzoyl)amino]methyl]-1,3-oxazol-2-yl]phenyl]thiophene-2-carboxamide

C27H23N5O3S — CID 42376068

IUPAC5-methyl-N-[3-[5-methyl-4-[[(2-pyrazol-1-ylbenzoyl)amino]methyl]-1,3-oxazol-2-yl]phenyl]thiophene-2-carboxamide
SMILESCc1ccc(C(=O)Nc2cccc(-c3nc(CNC(=O)c4ccccc4-n4cccn4)c(C)o3)c2)s1
InChIInChI=1S/C27H23N5O3S/c1-17-11-12-24(36-17)26(34)30-20-8-5-7-19(15-20)27-31-22(18(2)35-27)16-28-25(33)21-9-3-4-10-23(21)32-14-6-13-29-32/h3-15H,16H2,1-2H3,(H,28,33)(H,30,34)
InChIKeyRWESZTTWYBTEPQ-UHFFFAOYSA-N
MW497.58 g/mol
LogP5.39
Rot. Bonds7

About 5-methyl-N-[3-[5-methyl-4-[[(2-pyrazol-1-ylbenzoyl)amino]methyl]-1,3-oxazol-2-yl]phenyl]thiophene-2-carboxamide

5-methyl-N-[3-[5-methyl-4-[[(2-pyrazol-1-ylbenzoyl)amino]methyl]-1,3-oxazol-2-yl]phenyl]thiophene-2-carboxamide (PubChem CID 42376068) has the molecular formula C27H23N5O3S and a molecular weight of 497.58 g/mol. Its IUPAC name is 5-methyl-N-[3-[5-methyl-4-[[(2-pyrazol-1-ylbenzoyl)amino]methyl]-1,3-oxazol-2-yl]phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-methyl-N-[3-[5-methyl-4-[[(2-pyrazol-1-ylbenzoyl)amino]methyl]-1,3-oxazol-2-yl]phenyl]thiophene-2-carboxamide
PubChem CID42376068
Molecular FormulaC27H23N5O3S
Molecular Weight497.58 g/mol
Exact Mass497.15
IUPAC Name5-methyl-N-[3-[5-methyl-4-[[(2-pyrazol-1-ylbenzoyl)amino]methyl]-1,3-oxazol-2-yl]phenyl]thiophene-2-carboxamide
SMILESCc1ccc(C(=O)Nc2cccc(-c3nc(CNC(=O)c4ccccc4-n4cccn4)c(C)o3)c2)s1
InChIInChI=1S/C27H23N5O3S/c1-17-11-12-24(36-17)26(34)30-20-8-5-7-19(15-20)27-31-22(18(2)35-27)16-28-25(33)21-9-3-4-10-23(21)32-14-6-13-29-32/h3-15H,16H2,1-2H3,(H,28,33)(H,30,34)
InChIKeyRWESZTTWYBTEPQ-UHFFFAOYSA-N
XLogP5.39
TPSA102.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.58
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[3-[5-methyl-4-[[(2-pyrazol-1-ylbenzoyl)amino]methyl]-1,3-oxazol-2-yl]phenyl]thiophene-2-carboxamide?
The IUPAC name of 5-methyl-N-[3-[5-methyl-4-[[(2-pyrazol-1-ylbenzoyl)amino]methyl]-1,3-oxazol-2-yl]phenyl]thiophene-2-carboxamide (CID 42376068) is 5-methyl-N-[3-[5-methyl-4-[[(2-pyrazol-1-ylbenzoyl)amino]methyl]-1,3-oxazol-2-yl]phenyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-methyl-N-[3-[5-methyl-4-[[(2-pyrazol-1-ylbenzoyl)amino]methyl]-1,3-oxazol-2-yl]phenyl]thiophene-2-carboxamide?
The canonical SMILES for 5-methyl-N-[3-[5-methyl-4-[[(2-pyrazol-1-ylbenzoyl)amino]methyl]-1,3-oxazol-2-yl]phenyl]thiophene-2-carboxamide is Cc1ccc(C(=O)Nc2cccc(-c3nc(CNC(=O)c4ccccc4-n4cccn4)c(C)o3)c2)s1.
What is the InChIKey of 5-methyl-N-[3-[5-methyl-4-[[(2-pyrazol-1-ylbenzoyl)amino]methyl]-1,3-oxazol-2-yl]phenyl]thiophene-2-carboxamide?
The InChIKey is RWESZTTWYBTEPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5O3S/c1-17-11-12-24(36-17)26(34)30-20-8-5-7-19(15-20)27-31-22(18(2)35-27)16-28-25(33)21-9-3-4-10-23(21)32-14-6-13-29-32/h3-15H,16H2,1-2H3,(H,28,33)(H,30,34).
What are the key properties of 5-methyl-N-[3-[5-methyl-4-[[(2-pyrazol-1-ylbenzoyl)amino]methyl]-1,3-oxazol-2-yl]phenyl]thiophene-2-carboxamide?
5-methyl-N-[3-[5-methyl-4-[[(2-pyrazol-1-ylbenzoyl)amino]methyl]-1,3-oxazol-2-yl]phenyl]thiophene-2-carboxamide has a molecular weight of 497.58 g/mol, XLogP of 5.39, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[3-[5-methyl-4-[[(2-pyrazol-1-ylbenzoyl)amino]methyl]-1,3-oxazol-2-yl]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 42376068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).