1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[[1-[5-(1,2-oxazol-3-yl)thiophen-2-yl]sulfonylpiperidin-4-yl]methyl]phenyl]urea

C34H38N6O4S2 — CID 68827842

IUPAC1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[[1-[5-(1,2-oxazol-3-yl)thiophen-2-yl]sulfonylpiperidin-4-yl]methyl]phenyl]urea
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc(CC3CCN(S(=O)(=O)c4ccc(-c5ccon5)s4)CC3)c2)cc1
InChIInChI=1S/C34H38N6O4S2/c1-23-8-10-27(11-9-23)40-31(22-30(37-40)34(2,3)4)36-33(41)35-26-7-5-6-25(21-26)20-24-14-17-39(18-15-24)46(42,43)32-13-12-29(45-32)28-16-19-44-38-28/h5-13,16,19,21-22,24H,14-15,17-18,20H2,1-4H3,(H2,35,36,41)
InChIKeyFMNYWYYSTFBGGQ-UHFFFAOYSA-N
MW658.85 g/mol
LogP7.48
Rot. Bonds8

About 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[[1-[5-(1,2-oxazol-3-yl)thiophen-2-yl]sulfonylpiperidin-4-yl]methyl]phenyl]urea

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[[1-[5-(1,2-oxazol-3-yl)thiophen-2-yl]sulfonylpiperidin-4-yl]methyl]phenyl]urea (PubChem CID 68827842) has the molecular formula C34H38N6O4S2 and a molecular weight of 658.85 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[[1-[5-(1,2-oxazol-3-yl)thiophen-2-yl]sulfonylpiperidin-4-yl]methyl]phenyl]urea.

Molecular Properties

Compound Name1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[[1-[5-(1,2-oxazol-3-yl)thiophen-2-yl]sulfonylpiperidin-4-yl]methyl]phenyl]urea
PubChem CID68827842
Molecular FormulaC34H38N6O4S2
Molecular Weight658.85 g/mol
Exact Mass658.24
IUPAC Name1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[[1-[5-(1,2-oxazol-3-yl)thiophen-2-yl]sulfonylpiperidin-4-yl]methyl]phenyl]urea
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc(CC3CCN(S(=O)(=O)c4ccc(-c5ccon5)s4)CC3)c2)cc1
InChIInChI=1S/C34H38N6O4S2/c1-23-8-10-27(11-9-23)40-31(22-30(37-40)34(2,3)4)36-33(41)35-26-7-5-6-25(21-26)20-24-14-17-39(18-15-24)46(42,43)32-13-12-29(45-32)28-16-19-44-38-28/h5-13,16,19,21-22,24H,14-15,17-18,20H2,1-4H3,(H2,35,36,41)
InChIKeyFMNYWYYSTFBGGQ-UHFFFAOYSA-N
XLogP7.48
TPSA122.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.85
LogP ≤ 57.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[[1-(3,4-dichlorophenyl)sulfonylpiperidin-4-yl]methyl]phenyl]urea
CID 68825904
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]methyl]phenyl]urea
CID 68822350
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[[1-[2-(dimethylamino)acetyl]piperidin-4-yl]methyl]phenyl]urea
CID 68824248
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[[1-(3-phenylpropanoyl)piperidin-4-yl]methyl]phenyl]urea
CID 68823022
4-[[3-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]methyl]-N-(5-chloro-2,4-dimethoxyphenyl)piperidine-1-carboxamide
CID 91515096
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[[1-(4-oxo-6,7-dihydro-[1,2]oxazolo[4,5-c]pyridin-5-yl)piperidin-4-yl]methyl]phenyl]urea
CID 91347243
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[[1-[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]methyl]phenyl]urea
CID 68824727
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[[1-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]piperidin-4-yl]methyl]phenyl]urea
CID 68825966
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[[1-(quinoxaline-2-carbonyl)piperidin-4-yl]methyl]phenyl]urea
CID 68822791
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[1-(4-ethenylphenyl)sulfonylpiperidin-4-yl]methyl]phenyl]urea
CID 68824130
1-[3-[[8-(2,1,3-benzothiadiazol-4-ylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]phenyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea
CID 68827309
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[[1-[3-(1-cyanoethyl)benzoyl]piperidin-4-yl]methyl]phenyl]urea
CID 68823875

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[[1-[5-(1,2-oxazol-3-yl)thiophen-2-yl]sulfonylpiperidin-4-yl]methyl]phenyl]urea?
The IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[[1-[5-(1,2-oxazol-3-yl)thiophen-2-yl]sulfonylpiperidin-4-yl]methyl]phenyl]urea (CID 68827842) is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[[1-[5-(1,2-oxazol-3-yl)thiophen-2-yl]sulfonylpiperidin-4-yl]methyl]phenyl]urea.
What is the SMILES notation for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[[1-[5-(1,2-oxazol-3-yl)thiophen-2-yl]sulfonylpiperidin-4-yl]methyl]phenyl]urea?
The canonical SMILES for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[[1-[5-(1,2-oxazol-3-yl)thiophen-2-yl]sulfonylpiperidin-4-yl]methyl]phenyl]urea is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc(CC3CCN(S(=O)(=O)c4ccc(-c5ccon5)s4)CC3)c2)cc1.
What is the InChIKey of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[[1-[5-(1,2-oxazol-3-yl)thiophen-2-yl]sulfonylpiperidin-4-yl]methyl]phenyl]urea?
The InChIKey is FMNYWYYSTFBGGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N6O4S2/c1-23-8-10-27(11-9-23)40-31(22-30(37-40)34(2,3)4)36-33(41)35-26-7-5-6-25(21-26)20-24-14-17-39(18-15-24)46(42,43)32-13-12-29(45-32)28-16-19-44-38-28/h5-13,16,19,21-22,24H,14-15,17-18,20H2,1-4H3,(H2,35,36,41).
What are the key properties of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[[1-[5-(1,2-oxazol-3-yl)thiophen-2-yl]sulfonylpiperidin-4-yl]methyl]phenyl]urea?
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[[1-[5-(1,2-oxazol-3-yl)thiophen-2-yl]sulfonylpiperidin-4-yl]methyl]phenyl]urea has a molecular weight of 658.85 g/mol, XLogP of 7.48, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[[1-[5-(1,2-oxazol-3-yl)thiophen-2-yl]sulfonylpiperidin-4-yl]methyl]phenyl]urea is sourced from PubChem (CID 68827842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).