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

C27H28N4O2S — CID 127032615

IUPAC4-(3,5-dimethylpyrazol-1-yl)-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]benzamide
SMILESCc1cc(C)n(-c2ccc(C(=O)NCC3(c4nc(-c5ccccc5)cs4)CCOCC3)cc2)n1
InChIInChI=1S/C27H28N4O2S/c1-19-16-20(2)31(30-19)23-10-8-22(9-11-23)25(32)28-18-27(12-14-33-15-13-27)26-29-24(17-34-26)21-6-4-3-5-7-21/h3-11,16-17H,12-15,18H2,1-2H3,(H,28,32)
InChIKeyRHEPYBHQDMAZQZ-UHFFFAOYSA-N
MW472.61 g/mol
LogP5.09
Rot. Bonds6

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

4-(3,5-dimethylpyrazol-1-yl)-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]benzamide (PubChem CID 127032615) has the molecular formula C27H28N4O2S and a molecular weight of 472.61 g/mol. Its IUPAC name is 4-(3,5-dimethylpyrazol-1-yl)-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]benzamide.

Molecular Properties

Compound Name4-(3,5-dimethylpyrazol-1-yl)-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]benzamide
PubChem CID127032615
Molecular FormulaC27H28N4O2S
Molecular Weight472.61 g/mol
Exact Mass472.19
IUPAC Name4-(3,5-dimethylpyrazol-1-yl)-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]benzamide
SMILESCc1cc(C)n(-c2ccc(C(=O)NCC3(c4nc(-c5ccccc5)cs4)CCOCC3)cc2)n1
InChIInChI=1S/C27H28N4O2S/c1-19-16-20(2)31(30-19)23-10-8-22(9-11-23)25(32)28-18-27(12-14-33-15-13-27)26-29-24(17-34-26)21-6-4-3-5-7-21/h3-11,16-17H,12-15,18H2,1-2H3,(H,28,32)
InChIKeyRHEPYBHQDMAZQZ-UHFFFAOYSA-N
XLogP5.09
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.61
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethylpyrazol-1-yl)-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]benzamide?
The IUPAC name of 4-(3,5-dimethylpyrazol-1-yl)-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]benzamide (CID 127032615) is 4-(3,5-dimethylpyrazol-1-yl)-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)-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]benzamide?
The canonical SMILES for 4-(3,5-dimethylpyrazol-1-yl)-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]benzamide is Cc1cc(C)n(-c2ccc(C(=O)NCC3(c4nc(-c5ccccc5)cs4)CCOCC3)cc2)n1.
What is the InChIKey of 4-(3,5-dimethylpyrazol-1-yl)-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]benzamide?
The InChIKey is RHEPYBHQDMAZQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O2S/c1-19-16-20(2)31(30-19)23-10-8-22(9-11-23)25(32)28-18-27(12-14-33-15-13-27)26-29-24(17-34-26)21-6-4-3-5-7-21/h3-11,16-17H,12-15,18H2,1-2H3,(H,28,32).
What are the key properties of 4-(3,5-dimethylpyrazol-1-yl)-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]benzamide?
4-(3,5-dimethylpyrazol-1-yl)-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]benzamide has a molecular weight of 472.61 g/mol, XLogP of 5.09, 6 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)-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]benzamide is sourced from PubChem (CID 127032615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).