N-[4-[4-[(3,5-dimethylpyrazol-1-yl)methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]-5-methylthiophene-2-carboxamide

C22H22N4O2S — CID 71837338

IUPACN-[4-[4-[(3,5-dimethylpyrazol-1-yl)methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]-5-methylthiophene-2-carboxamide
SMILESCc1cc(C)n(Cc2nc(-c3ccc(NC(=O)c4ccc(C)s4)cc3)oc2C)n1
InChIInChI=1S/C22H22N4O2S/c1-13-11-14(2)26(25-13)12-19-16(4)28-22(24-19)17-6-8-18(9-7-17)23-21(27)20-10-5-15(3)29-20/h5-11H,12H2,1-4H3,(H,23,27)
InChIKeyYWCYVHGWEWQAIO-UHFFFAOYSA-N
MW406.51 g/mol
LogP5.13
Rot. Bonds5

About N-[4-[4-[(3,5-dimethylpyrazol-1-yl)methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]-5-methylthiophene-2-carboxamide

N-[4-[4-[(3,5-dimethylpyrazol-1-yl)methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]-5-methylthiophene-2-carboxamide (PubChem CID 71837338) has the molecular formula C22H22N4O2S and a molecular weight of 406.51 g/mol. Its IUPAC name is N-[4-[4-[(3,5-dimethylpyrazol-1-yl)methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]-5-methylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[4-[(3,5-dimethylpyrazol-1-yl)methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]-5-methylthiophene-2-carboxamide
PubChem CID71837338
Molecular FormulaC22H22N4O2S
Molecular Weight406.51 g/mol
Exact Mass406.15
IUPAC NameN-[4-[4-[(3,5-dimethylpyrazol-1-yl)methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]-5-methylthiophene-2-carboxamide
SMILESCc1cc(C)n(Cc2nc(-c3ccc(NC(=O)c4ccc(C)s4)cc3)oc2C)n1
InChIInChI=1S/C22H22N4O2S/c1-13-11-14(2)26(25-13)12-19-16(4)28-22(24-19)17-6-8-18(9-7-17)23-21(27)20-10-5-15(3)29-20/h5-11H,12H2,1-4H3,(H,23,27)
InChIKeyYWCYVHGWEWQAIO-UHFFFAOYSA-N
XLogP5.13
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.51
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[4-[(3,5-dimethylpyrazol-1-yl)methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]-2-methylpropanamide
CID 71837315
N-[4-[4-[(3,5-dimethylpyrazol-1-yl)methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]-2,4-dimethylbenzamide
CID 71837333
N-[4-[4-[(3,5-dimethylpyrazol-1-yl)methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]-3,4-difluorobenzamide
CID 71837337
3-(dimethylamino)-N-[4-[4-[(3,5-dimethylpyrazol-1-yl)methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]benzamide
CID 71837326
N-[4-[4-[(3,5-dimethylpyrazol-1-yl)methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]-3-phenylprop-2-enamide
CID 71837307
5-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(4-phenylphenyl)thiophene-2-carboxamide
CID 164624996
5-methyl-N-[3-[5-methyl-4-[[4-(1,2,4-triazol-1-yl)butanoylamino]methyl]-1,3-oxazol-2-yl]phenyl]thiophene-2-carboxamide
CID 26280392
4-ethoxy-N-[4-[5-methyl-4-[(3,4,5-trimethylpyrazol-1-yl)methyl]-1,3-oxazol-2-yl]phenyl]benzamide
CID 71837292
2-methoxy-N-[4-[5-methyl-4-[(3,4,5-trimethylpyrazol-1-yl)methyl]-1,3-oxazol-2-yl]phenyl]acetamide
CID 53168565
5-(methoxymethyl)-N-[4-[5-methyl-4-[[4-(1,2,4-triazol-1-yl)butanoylamino]methyl]-1,3-oxazol-2-yl]phenyl]thiophene-2-carboxamide
CID 42164475
3-methyl-N-[4-[5-methyl-4-(pyrazol-1-ylmethyl)-1,3-oxazol-2-yl]phenyl]benzamide
CID 71837420
3,5-difluoro-N-[4-[5-methyl-4-(pyrazol-1-ylmethyl)-1,3-oxazol-2-yl]phenyl]benzamide
CID 71837442

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(3,5-dimethylpyrazol-1-yl)methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]-5-methylthiophene-2-carboxamide?
The IUPAC name of N-[4-[4-[(3,5-dimethylpyrazol-1-yl)methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]-5-methylthiophene-2-carboxamide (CID 71837338) is N-[4-[4-[(3,5-dimethylpyrazol-1-yl)methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]-5-methylthiophene-2-carboxamide.
What is the SMILES notation for N-[4-[4-[(3,5-dimethylpyrazol-1-yl)methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]-5-methylthiophene-2-carboxamide?
The canonical SMILES for N-[4-[4-[(3,5-dimethylpyrazol-1-yl)methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]-5-methylthiophene-2-carboxamide is Cc1cc(C)n(Cc2nc(-c3ccc(NC(=O)c4ccc(C)s4)cc3)oc2C)n1.
What is the InChIKey of N-[4-[4-[(3,5-dimethylpyrazol-1-yl)methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]-5-methylthiophene-2-carboxamide?
The InChIKey is YWCYVHGWEWQAIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2S/c1-13-11-14(2)26(25-13)12-19-16(4)28-22(24-19)17-6-8-18(9-7-17)23-21(27)20-10-5-15(3)29-20/h5-11H,12H2,1-4H3,(H,23,27).
What are the key properties of N-[4-[4-[(3,5-dimethylpyrazol-1-yl)methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]-5-methylthiophene-2-carboxamide?
N-[4-[4-[(3,5-dimethylpyrazol-1-yl)methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]-5-methylthiophene-2-carboxamide has a molecular weight of 406.51 g/mol, XLogP of 5.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(3,5-dimethylpyrazol-1-yl)methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]-5-methylthiophene-2-carboxamide is sourced from PubChem (CID 71837338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).