5-[2-[4-(1,3-benzodioxol-4-yl)phenyl]-4-methyl-1,3-thiazol-5-yl]-N-cyclohexyl-1H-pyrazole-3-carboxamide

C27H26N4O3S — CID 162668430

IUPAC5-[2-[4-(1,3-benzodioxol-4-yl)phenyl]-4-methyl-1,3-thiazol-5-yl]-N-cyclohexyl-1H-pyrazole-3-carboxamide
SMILESCc1nc(-c2ccc(-c3cccc4c3OCO4)cc2)sc1-c1cc(C(=O)NC2CCCCC2)n[nH]1
InChIInChI=1S/C27H26N4O3S/c1-16-25(21-14-22(31-30-21)26(32)29-19-6-3-2-4-7-19)35-27(28-16)18-12-10-17(11-13-18)20-8-5-9-23-24(20)34-15-33-23/h5,8-14,19H,2-4,6-7,15H2,1H3,(H,29,32)(H,30,31)
InChIKeyGBQSIMFTWZVFGZ-UHFFFAOYSA-N
MW486.60 g/mol
LogP5.97
Rot. Bonds5

About 5-[2-[4-(1,3-benzodioxol-4-yl)phenyl]-4-methyl-1,3-thiazol-5-yl]-N-cyclohexyl-1H-pyrazole-3-carboxamide

5-[2-[4-(1,3-benzodioxol-4-yl)phenyl]-4-methyl-1,3-thiazol-5-yl]-N-cyclohexyl-1H-pyrazole-3-carboxamide (PubChem CID 162668430) has the molecular formula C27H26N4O3S and a molecular weight of 486.60 g/mol. Its IUPAC name is 5-[2-[4-(1,3-benzodioxol-4-yl)phenyl]-4-methyl-1,3-thiazol-5-yl]-N-cyclohexyl-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-[2-[4-(1,3-benzodioxol-4-yl)phenyl]-4-methyl-1,3-thiazol-5-yl]-N-cyclohexyl-1H-pyrazole-3-carboxamide
PubChem CID162668430
Molecular FormulaC27H26N4O3S
Molecular Weight486.60 g/mol
Exact Mass486.17
IUPAC Name5-[2-[4-(1,3-benzodioxol-4-yl)phenyl]-4-methyl-1,3-thiazol-5-yl]-N-cyclohexyl-1H-pyrazole-3-carboxamide
SMILESCc1nc(-c2ccc(-c3cccc4c3OCO4)cc2)sc1-c1cc(C(=O)NC2CCCCC2)n[nH]1
InChIInChI=1S/C27H26N4O3S/c1-16-25(21-14-22(31-30-21)26(32)29-19-6-3-2-4-7-19)35-27(28-16)18-12-10-17(11-13-18)20-8-5-9-23-24(20)34-15-33-23/h5,8-14,19H,2-4,6-7,15H2,1H3,(H,29,32)(H,30,31)
InChIKeyGBQSIMFTWZVFGZ-UHFFFAOYSA-N
XLogP5.97
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.60
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-(1,3-benzodioxol-4-yl)phenyl]-4-methyl-1,3-thiazol-5-yl]-N-cyclohexyl-1H-pyrazole-3-carboxamide?
The IUPAC name of 5-[2-[4-(1,3-benzodioxol-4-yl)phenyl]-4-methyl-1,3-thiazol-5-yl]-N-cyclohexyl-1H-pyrazole-3-carboxamide (CID 162668430) is 5-[2-[4-(1,3-benzodioxol-4-yl)phenyl]-4-methyl-1,3-thiazol-5-yl]-N-cyclohexyl-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 5-[2-[4-(1,3-benzodioxol-4-yl)phenyl]-4-methyl-1,3-thiazol-5-yl]-N-cyclohexyl-1H-pyrazole-3-carboxamide?
The canonical SMILES for 5-[2-[4-(1,3-benzodioxol-4-yl)phenyl]-4-methyl-1,3-thiazol-5-yl]-N-cyclohexyl-1H-pyrazole-3-carboxamide is Cc1nc(-c2ccc(-c3cccc4c3OCO4)cc2)sc1-c1cc(C(=O)NC2CCCCC2)n[nH]1.
What is the InChIKey of 5-[2-[4-(1,3-benzodioxol-4-yl)phenyl]-4-methyl-1,3-thiazol-5-yl]-N-cyclohexyl-1H-pyrazole-3-carboxamide?
The InChIKey is GBQSIMFTWZVFGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O3S/c1-16-25(21-14-22(31-30-21)26(32)29-19-6-3-2-4-7-19)35-27(28-16)18-12-10-17(11-13-18)20-8-5-9-23-24(20)34-15-33-23/h5,8-14,19H,2-4,6-7,15H2,1H3,(H,29,32)(H,30,31).
What are the key properties of 5-[2-[4-(1,3-benzodioxol-4-yl)phenyl]-4-methyl-1,3-thiazol-5-yl]-N-cyclohexyl-1H-pyrazole-3-carboxamide?
5-[2-[4-(1,3-benzodioxol-4-yl)phenyl]-4-methyl-1,3-thiazol-5-yl]-N-cyclohexyl-1H-pyrazole-3-carboxamide has a molecular weight of 486.60 g/mol, XLogP of 5.97, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-(1,3-benzodioxol-4-yl)phenyl]-4-methyl-1,3-thiazol-5-yl]-N-cyclohexyl-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 162668430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).