5-[3-tert-butyl-4-(2-propan-2-ylpyrazol-3-yl)phenyl]-4-(cyclohexylmethyl)-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide

C32H44N4O2S — CID 118185851

IUPAC5-[3-tert-butyl-4-(2-propan-2-ylpyrazol-3-yl)phenyl]-4-(cyclohexylmethyl)-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide
SMILESCC(C)n1nccc1-c1ccc(-c2sc(C(=O)NC3CCOCC3)nc2CC2CCCCC2)cc1C(C)(C)C
InChIInChI=1S/C32H44N4O2S/c1-21(2)36-28(13-16-33-36)25-12-11-23(20-26(25)32(3,4)5)29-27(19-22-9-7-6-8-10-22)35-31(39-29)30(37)34-24-14-17-38-18-15-24/h11-13,16,20-22,24H,6-10,14-15,17-19H2,1-5H3,(H,34,37)
InChIKeyWJTYWTOMIKJJHV-UHFFFAOYSA-N
MW548.80 g/mol
LogP7.58
Rot. Bonds7

About 5-[3-tert-butyl-4-(2-propan-2-ylpyrazol-3-yl)phenyl]-4-(cyclohexylmethyl)-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide

5-[3-tert-butyl-4-(2-propan-2-ylpyrazol-3-yl)phenyl]-4-(cyclohexylmethyl)-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide (PubChem CID 118185851) has the molecular formula C32H44N4O2S and a molecular weight of 548.80 g/mol. Its IUPAC name is 5-[3-tert-butyl-4-(2-propan-2-ylpyrazol-3-yl)phenyl]-4-(cyclohexylmethyl)-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound Name5-[3-tert-butyl-4-(2-propan-2-ylpyrazol-3-yl)phenyl]-4-(cyclohexylmethyl)-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide
PubChem CID118185851
Molecular FormulaC32H44N4O2S
Molecular Weight548.80 g/mol
Exact Mass548.32
IUPAC Name5-[3-tert-butyl-4-(2-propan-2-ylpyrazol-3-yl)phenyl]-4-(cyclohexylmethyl)-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide
SMILESCC(C)n1nccc1-c1ccc(-c2sc(C(=O)NC3CCOCC3)nc2CC2CCCCC2)cc1C(C)(C)C
InChIInChI=1S/C32H44N4O2S/c1-21(2)36-28(13-16-33-36)25-12-11-23(20-26(25)32(3,4)5)29-27(19-22-9-7-6-8-10-22)35-31(39-29)30(37)34-24-14-17-38-18-15-24/h11-13,16,20-22,24H,6-10,14-15,17-19H2,1-5H3,(H,34,37)
InChIKeyWJTYWTOMIKJJHV-UHFFFAOYSA-N
XLogP7.58
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.80
LogP ≤ 57.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[3-tert-butyl-4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl]-4-(cyclohexylmethyl)-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide
CID 118188744
5-[3-tert-butyl-4-(1,1,1-trifluoropropan-2-ylsulfamoyl)phenyl]-4-(cyclohexylmethyl)-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide
CID 123974818
5-[3-tert-butyl-4-[(3,3-dimethylmorpholin-4-yl)methyl]phenyl]-4-(cyclohexylmethyl)-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide
CID 118185946
5-[3-tert-butyl-5-(2-methoxypropan-2-yl)phenyl]-4-(cyclohexylmethyl)-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide
CID 118186007
5-[4-(tert-butylsulfamoyl)-3-(difluoromethoxy)phenyl]-4-(cyclohexylmethyl)-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide
CID 118188720
5-[3-(tert-butylcarbamoyl)-5-chlorophenyl]-4-(cyclohexylmethyl)-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide
CID 118186033
3-[[5-[3-tert-butyl-4-(2,2-dimethylpropylsulfonyl)phenyl]-4-(cyclohexylmethyl)-1,3-thiazole-2-carbonyl]amino]cyclobutane-1-carboxylic acid
CID 118185638
5-[3-tert-butyl-5-(1,1,1-trifluoro-2-methoxypropan-2-yl)phenyl]-4-(cyclohexylmethyl)-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide
CID 118188732
4-(cyclohexylmethyl)-5-[2-(2,2-dimethylpropylamino)-6-(trifluoromethyl)-4-pyridinyl]-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide
CID 118185827
N-cyclobutyl-4-(cyclohexylmethyl)-5-(2,6-ditert-butyl-1-oxidopyridin-1-ium-4-yl)-1,3-thiazole-2-carboxamide
CID 118185745
4-(cyclohexylmethyl)-N-(1,1-dioxothian-4-yl)-5-[4-(2-hydroxypropan-2-yl)naphthalen-1-yl]-1,3-thiazole-2-carboxamide
CID 118185734
5-[3-tert-butyl-4-(tert-butylsulfamoyl)phenyl]-N-(4-cyanooxan-4-yl)-4-(cyclohexylmethyl)-1,3-thiazole-2-carboxamide
CID 118186030

Frequently Asked Questions

What is the IUPAC name of 5-[3-tert-butyl-4-(2-propan-2-ylpyrazol-3-yl)phenyl]-4-(cyclohexylmethyl)-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide?
The IUPAC name of 5-[3-tert-butyl-4-(2-propan-2-ylpyrazol-3-yl)phenyl]-4-(cyclohexylmethyl)-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide (CID 118185851) is 5-[3-tert-butyl-4-(2-propan-2-ylpyrazol-3-yl)phenyl]-4-(cyclohexylmethyl)-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide.
What is the SMILES notation for 5-[3-tert-butyl-4-(2-propan-2-ylpyrazol-3-yl)phenyl]-4-(cyclohexylmethyl)-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide?
The canonical SMILES for 5-[3-tert-butyl-4-(2-propan-2-ylpyrazol-3-yl)phenyl]-4-(cyclohexylmethyl)-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide is CC(C)n1nccc1-c1ccc(-c2sc(C(=O)NC3CCOCC3)nc2CC2CCCCC2)cc1C(C)(C)C.
What is the InChIKey of 5-[3-tert-butyl-4-(2-propan-2-ylpyrazol-3-yl)phenyl]-4-(cyclohexylmethyl)-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide?
The InChIKey is WJTYWTOMIKJJHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N4O2S/c1-21(2)36-28(13-16-33-36)25-12-11-23(20-26(25)32(3,4)5)29-27(19-22-9-7-6-8-10-22)35-31(39-29)30(37)34-24-14-17-38-18-15-24/h11-13,16,20-22,24H,6-10,14-15,17-19H2,1-5H3,(H,34,37).
What are the key properties of 5-[3-tert-butyl-4-(2-propan-2-ylpyrazol-3-yl)phenyl]-4-(cyclohexylmethyl)-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide?
5-[3-tert-butyl-4-(2-propan-2-ylpyrazol-3-yl)phenyl]-4-(cyclohexylmethyl)-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide has a molecular weight of 548.80 g/mol, XLogP of 7.58, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-tert-butyl-4-(2-propan-2-ylpyrazol-3-yl)phenyl]-4-(cyclohexylmethyl)-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 118185851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).