1-[2-[[1-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperidin-4-yl]methyl]phenyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea

C33H37N7O4S — CID 68823785

IUPAC1-[2-[[1-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperidin-4-yl]methyl]phenyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccccc2CC2CCN(S(=O)(=O)c3cccc4nonc34)CC2)cc1
InChIInChI=1S/C33H37N7O4S/c1-22-12-14-25(15-13-22)40-30(21-29(36-40)33(2,3)4)35-32(41)34-26-9-6-5-8-24(26)20-23-16-18-39(19-17-23)45(42,43)28-11-7-10-27-31(28)38-44-37-27/h5-15,21,23H,16-20H2,1-4H3,(H2,34,35,41)
InChIKeyLKWYXNLPDHPJLA-UHFFFAOYSA-N
MW627.77 g/mol
LogP6.30
Rot. Bonds7

About 1-[2-[[1-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperidin-4-yl]methyl]phenyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea

1-[2-[[1-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperidin-4-yl]methyl]phenyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea (PubChem CID 68823785) has the molecular formula C33H37N7O4S and a molecular weight of 627.77 g/mol. Its IUPAC name is 1-[2-[[1-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperidin-4-yl]methyl]phenyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea.

Molecular Properties

Compound Name1-[2-[[1-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperidin-4-yl]methyl]phenyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea
PubChem CID68823785
Molecular FormulaC33H37N7O4S
Molecular Weight627.77 g/mol
Exact Mass627.26
IUPAC Name1-[2-[[1-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperidin-4-yl]methyl]phenyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccccc2CC2CCN(S(=O)(=O)c3cccc4nonc34)CC2)cc1
InChIInChI=1S/C33H37N7O4S/c1-22-12-14-25(15-13-22)40-30(21-29(36-40)33(2,3)4)35-32(41)34-26-9-6-5-8-24(26)20-23-16-18-39(19-17-23)45(42,43)28-11-7-10-27-31(28)38-44-37-27/h5-15,21,23H,16-20H2,1-4H3,(H2,34,35,41)
InChIKeyLKWYXNLPDHPJLA-UHFFFAOYSA-N
XLogP6.30
TPSA135.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.77
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[2-[[1-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperidin-4-yl]methyl]phenyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea with MolForge

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Related Compounds

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]methyl]phenyl]urea
CID 68823560
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-(2,4-dichlorophenyl)sulfonylpiperidin-4-yl]methyl]phenyl]urea
CID 68824240
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-(2-phenylpropanoyl)piperidin-4-yl]methyl]phenyl]urea
CID 68823740
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-(5-methylpyrazine-2-carbonyl)piperidin-4-yl]methyl]phenyl]urea
CID 68823572
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-(5-chloro-6-oxo-1H-pyridine-3-carbonyl)piperidin-4-yl]methyl]phenyl]urea
CID 68826396
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-[2-(2,4-difluorophenyl)acetyl]piperidin-4-yl]methyl]phenyl]urea
CID 68827486
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-[2-(3,5-dimethoxyphenyl)acetyl]piperidin-4-yl]methyl]phenyl]urea
CID 68823788
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-[2-(4-methoxyphenyl)acetyl]piperidin-4-yl]methyl]phenyl]urea
CID 68822994
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-[3-(furan-2-yl)propanoyl]piperidin-4-yl]methyl]phenyl]urea
CID 68822898
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-[2-(2,3-dimethylphenoxy)acetyl]piperidin-4-yl]methyl]phenyl]urea
CID 68822716
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[(1-hept-2-ynoylpiperidin-4-yl)methyl]phenyl]urea
CID 68824398
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-(1H-indole-6-carbonyl)piperidin-4-yl]methyl]phenyl]urea
CID 68823364

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[1-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperidin-4-yl]methyl]phenyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea?
The IUPAC name of 1-[2-[[1-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperidin-4-yl]methyl]phenyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea (CID 68823785) is 1-[2-[[1-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperidin-4-yl]methyl]phenyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea.
What is the SMILES notation for 1-[2-[[1-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperidin-4-yl]methyl]phenyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea?
The canonical SMILES for 1-[2-[[1-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperidin-4-yl]methyl]phenyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccccc2CC2CCN(S(=O)(=O)c3cccc4nonc34)CC2)cc1.
What is the InChIKey of 1-[2-[[1-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperidin-4-yl]methyl]phenyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea?
The InChIKey is LKWYXNLPDHPJLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N7O4S/c1-22-12-14-25(15-13-22)40-30(21-29(36-40)33(2,3)4)35-32(41)34-26-9-6-5-8-24(26)20-23-16-18-39(19-17-23)45(42,43)28-11-7-10-27-31(28)38-44-37-27/h5-15,21,23H,16-20H2,1-4H3,(H2,34,35,41).
What are the key properties of 1-[2-[[1-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperidin-4-yl]methyl]phenyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea?
1-[2-[[1-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperidin-4-yl]methyl]phenyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea has a molecular weight of 627.77 g/mol, XLogP of 6.30, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[1-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperidin-4-yl]methyl]phenyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea is sourced from PubChem (CID 68823785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).