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

C29H32N4O3S — CID 127033830

IUPAC4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[[4-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]oxan-4-yl]methyl]benzamide
SMILESCOc1ccccc1-c1csc(C2(CNC(=O)c3ccc(Cn4nc(C)cc4C)cc3)CCOCC2)n1
InChIInChI=1S/C29H32N4O3S/c1-20-16-21(2)33(32-20)17-22-8-10-23(11-9-22)27(34)30-19-29(12-14-36-15-13-29)28-31-25(18-37-28)24-6-4-5-7-26(24)35-3/h4-11,16,18H,12-15,17,19H2,1-3H3,(H,30,34)
InChIKeyJMOPZDIPVSEDEP-UHFFFAOYSA-N
MW516.67 g/mol
LogP5.16
Rot. Bonds8

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

4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[[4-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]oxan-4-yl]methyl]benzamide (PubChem CID 127033830) has the molecular formula C29H32N4O3S and a molecular weight of 516.67 g/mol. Its IUPAC name is 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[[4-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]oxan-4-yl]methyl]benzamide.

Molecular Properties

Compound Name4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[[4-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]oxan-4-yl]methyl]benzamide
PubChem CID127033830
Molecular FormulaC29H32N4O3S
Molecular Weight516.67 g/mol
Exact Mass516.22
IUPAC Name4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[[4-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]oxan-4-yl]methyl]benzamide
SMILESCOc1ccccc1-c1csc(C2(CNC(=O)c3ccc(Cn4nc(C)cc4C)cc3)CCOCC2)n1
InChIInChI=1S/C29H32N4O3S/c1-20-16-21(2)33(32-20)17-22-8-10-23(11-9-22)27(34)30-19-29(12-14-36-15-13-29)28-31-25(18-37-28)24-6-4-5-7-26(24)35-3/h4-11,16,18H,12-15,17,19H2,1-3H3,(H,30,34)
InChIKeyJMOPZDIPVSEDEP-UHFFFAOYSA-N
XLogP5.16
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.67
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2-methoxybenzyl)-2-((6-(4-methyl-2-phenylthiazol-5-yl)pyridazin-3-yl)thio)acetamide
CID 16019403
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]benzamide
CID 127031694
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[[4-[4-(3-methoxyphenyl)thiazol-2-yl]tetrahydropyran-4-yl]methyl]benzamide
CID 127033538
US9670157, 54 2,5-Dimethyl-1-(2-phenyl-thiazol-4-ylmethyl)-1H-pyrrole-3-carboxylic acid 4-aminomethyl-2-methoxy-benzylamide
CID 86290348
US9670157, 53 2,5-Dimethyl-1-(2-phenyl-thiazol-4-ylmethyl)-1H-pyrrole-3-carboxylic acid 4-aminomethyl-3-methoxy-benzylamide
CID 126614069
2-[2-[1-~{tert}-butyl-5-(4-methoxyphenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-~{N}-(oxan-4-ylmethyl)ethanamide
CID 71496744
3-(2-(4-fluorophenyl)-4-methylthiazol-5-yl)-N-(2-methoxybenzyl)-1H-pyrazole-5-carboxamide
CID 45498892
N-(4-methoxybenzyl)-3-(4-methyl-2-(p-tolyl)thiazol-5-yl)-1H-pyrazole-5-carboxamide
CID 45499256
2-[2-(2-fluorophenyl)pyrazol-3-yl]-N-methyl-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-8-carboxamide
CID 57900162
2-[2-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-N-[(2-methoxyphenyl)methyl]acetamide
CID 90184544
3-methoxy-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-4-(1H-pyrazol-4-yl)benzamide
CID 90353946
2-((6-(2-(4-fluorophenyl)-4-methylthiazol-5-yl)pyridazin-3-yl)thio)-N-(2-methoxyphenethyl)acetamide
CID 18562776

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[[4-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]oxan-4-yl]methyl]benzamide?
The IUPAC name of 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[[4-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]oxan-4-yl]methyl]benzamide (CID 127033830) is 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[[4-[4-(2-methoxyphenyl)-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-(2-methoxyphenyl)-1,3-thiazol-2-yl]oxan-4-yl]methyl]benzamide?
The canonical SMILES for 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[[4-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]oxan-4-yl]methyl]benzamide is COc1ccccc1-c1csc(C2(CNC(=O)c3ccc(Cn4nc(C)cc4C)cc3)CCOCC2)n1.
What is the InChIKey of 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[[4-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]oxan-4-yl]methyl]benzamide?
The InChIKey is JMOPZDIPVSEDEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O3S/c1-20-16-21(2)33(32-20)17-22-8-10-23(11-9-22)27(34)30-19-29(12-14-36-15-13-29)28-31-25(18-37-28)24-6-4-5-7-26(24)35-3/h4-11,16,18H,12-15,17,19H2,1-3H3,(H,30,34).
What are the key properties of 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[[4-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]oxan-4-yl]methyl]benzamide?
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[[4-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]oxan-4-yl]methyl]benzamide has a molecular weight of 516.67 g/mol, XLogP of 5.16, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[[4-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]oxan-4-yl]methyl]benzamide is sourced from PubChem (CID 127033830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).