4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]benzamide

C28H30N4O2S — CID 127031694

IUPAC4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]benzamide
SMILESCc1cc(C)n(Cc2ccc(C(=O)NCC3(c4nc(-c5ccccc5)cs4)CCOCC3)cc2)n1
InChIInChI=1S/C28H30N4O2S/c1-20-16-21(2)32(31-20)17-22-8-10-24(11-9-22)26(33)29-19-28(12-14-34-15-13-28)27-30-25(18-35-27)23-6-4-3-5-7-23/h3-11,16,18H,12-15,17,19H2,1-2H3,(H,29,33)
InChIKeyMOIDOKIWQFHOPB-UHFFFAOYSA-N
MW486.64 g/mol
LogP5.15
Rot. Bonds7

About 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]benzamide

4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]benzamide (PubChem CID 127031694) has the molecular formula C28H30N4O2S and a molecular weight of 486.64 g/mol. Its IUPAC name is 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]benzamide.

Molecular Properties

Compound Name4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]benzamide
PubChem CID127031694
Molecular FormulaC28H30N4O2S
Molecular Weight486.64 g/mol
Exact Mass486.21
IUPAC Name4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]benzamide
SMILESCc1cc(C)n(Cc2ccc(C(=O)NCC3(c4nc(-c5ccccc5)cs4)CCOCC3)cc2)n1
InChIInChI=1S/C28H30N4O2S/c1-20-16-21(2)32(31-20)17-22-8-10-24(11-9-22)26(33)29-19-28(12-14-34-15-13-28)27-30-25(18-35-27)23-6-4-3-5-7-23/h3-11,16,18H,12-15,17,19H2,1-2H3,(H,29,33)
InChIKeyMOIDOKIWQFHOPB-UHFFFAOYSA-N
XLogP5.15
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.64
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[[4-[4-(3-methoxyphenyl)thiazol-2-yl]tetrahydropyran-4-yl]methyl]benzamide
CID 127033538
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[[4-[4-(2-methoxyphenyl)thiazol-2-yl]tetrahydropyran-4-yl]methyl]benzamide
CID 127033830
4-[(1-methylpyrazol-3-yl)amino]-N-[[4-(4-phenylthiazol-2-yl)tetrahydropyran-4-yl]methyl]benzamide
CID 127033253
US9670157, 81 3-Methyl-1-(2-phenyl-thiazol-4-ylmethyl)-1H-pyrazole-4-carboxylicacid 4-aminomethyl-benzylamide
CID 90280108
3-(4-fluorophenyl)-N-(2-(2-(4-fluorophenyl)thiazol-4-yl)ethyl)-1-methyl-1H-pyrazole-5-carboxamide
CID 71796461
4-[4-[[2-(4-Methylpyrazol-1-yl)ethylamino]methyl]-1,3-thiazol-2-yl]benzamide
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4-(3,5-dimethylpyrazol-1-yl)-N-[[4-(4-phenylthiazol-2-yl)tetrahydropyran-4-yl]methyl]benzamide
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N-cyclohexyl-5-[4-methyl-2-[4-(4-methylphenyl)phenyl]-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxamide
CID 162644035
N-cyclohexyl-5-[4-methyl-2-(4-phenylphenyl)-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxamide
CID 162654572
N-(cyclohexylmethyl)-5-[4-methyl-2-(4-phenylphenyl)-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxamide
CID 162656678
US9670157, 80 5-Methyl-1-(2-phenyl-thiazol-4-ylmethyl)-1H-pyrazole-4-carboxylicacid 4-aminomethyl-benzylamide
CID 90280087
5-Ethyl-2-methyl-2h-pyrazole-3-carboxylic acid (2-p-tolyl-thiazol-4-ylmethyl)-amide
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Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]benzamide?
The IUPAC name of 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]benzamide (CID 127031694) is 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]benzamide.
What is the SMILES notation for 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]benzamide?
The canonical SMILES for 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]benzamide is Cc1cc(C)n(Cc2ccc(C(=O)NCC3(c4nc(-c5ccccc5)cs4)CCOCC3)cc2)n1.
What is the InChIKey of 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]benzamide?
The InChIKey is MOIDOKIWQFHOPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O2S/c1-20-16-21(2)32(31-20)17-22-8-10-24(11-9-22)26(33)29-19-28(12-14-34-15-13-28)27-30-25(18-35-27)23-6-4-3-5-7-23/h3-11,16,18H,12-15,17,19H2,1-2H3,(H,29,33).
What are the key properties of 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]benzamide?
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]benzamide has a molecular weight of 486.64 g/mol, XLogP of 5.15, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]benzamide is sourced from PubChem (CID 127031694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).