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

C29H32N4O3S — CID 127033538

IUPAC4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[[4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]oxan-4-yl]methyl]benzamide
SMILESCOc1cccc(-c2csc(C3(CNC(=O)c4ccc(Cn5nc(C)cc5C)cc4)CCOCC3)n2)c1
InChIInChI=1S/C29H32N4O3S/c1-20-15-21(2)33(32-20)17-22-7-9-23(10-8-22)27(34)30-19-29(11-13-36-14-12-29)28-31-26(18-37-28)24-5-4-6-25(16-24)35-3/h4-10,15-16,18H,11-14,17,19H2,1-3H3,(H,30,34)
InChIKeyHYPCEBOBBCZRKK-UHFFFAOYSA-N
MW516.67 g/mol
LogP5.16
Rot. Bonds8

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

4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[[4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]oxan-4-yl]methyl]benzamide (PubChem CID 127033538) 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-(3-methoxyphenyl)-1,3-thiazol-2-yl]oxan-4-yl]methyl]benzamide.

Molecular Properties

Compound Name4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[[4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]oxan-4-yl]methyl]benzamide
PubChem CID127033538
Molecular FormulaC29H32N4O3S
Molecular Weight516.67 g/mol
Exact Mass516.22
IUPAC Name4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[[4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]oxan-4-yl]methyl]benzamide
SMILESCOc1cccc(-c2csc(C3(CNC(=O)c4ccc(Cn5nc(C)cc5C)cc4)CCOCC3)n2)c1
InChIInChI=1S/C29H32N4O3S/c1-20-15-21(2)33(32-20)17-22-7-9-23(10-8-22)27(34)30-19-29(11-13-36-14-12-29)28-31-26(18-37-28)24-5-4-6-25(16-24)35-3/h4-10,15-16,18H,11-14,17,19H2,1-3H3,(H,30,34)
InChIKeyHYPCEBOBBCZRKK-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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Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[[4-[4-(3-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-(3-methoxyphenyl)-1,3-thiazol-2-yl]oxan-4-yl]methyl]benzamide (CID 127033538) is 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[[4-[4-(3-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-(3-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-(3-methoxyphenyl)-1,3-thiazol-2-yl]oxan-4-yl]methyl]benzamide is COc1cccc(-c2csc(C3(CNC(=O)c4ccc(Cn5nc(C)cc5C)cc4)CCOCC3)n2)c1.
What is the InChIKey of 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[[4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]oxan-4-yl]methyl]benzamide?
The InChIKey is HYPCEBOBBCZRKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O3S/c1-20-15-21(2)33(32-20)17-22-7-9-23(10-8-22)27(34)30-19-29(11-13-36-14-12-29)28-31-26(18-37-28)24-5-4-6-25(16-24)35-3/h4-10,15-16,18H,11-14,17,19H2,1-3H3,(H,30,34).
What are the key properties of 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[[4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]oxan-4-yl]methyl]benzamide?
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[[4-[4-(3-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-(3-methoxyphenyl)-1,3-thiazol-2-yl]oxan-4-yl]methyl]benzamide is sourced from PubChem (CID 127033538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).