methyl 3-[4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]methyl]piperidin-1-yl]sulfonylthiophene-2-carboxylate

C33H39N5O5S2 — CID 68824615

IUPACmethyl 3-[4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]methyl]piperidin-1-yl]sulfonylthiophene-2-carboxylate
SMILESCOC(=O)c1sccc1S(=O)(=O)N1CCC(Cc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)cc2)CC1
InChIInChI=1S/C33H39N5O5S2/c1-22-6-12-26(13-7-22)38-29(21-28(36-38)33(2,3)4)35-32(40)34-25-10-8-23(9-11-25)20-24-14-17-37(18-15-24)45(41,42)27-16-19-44-30(27)31(39)43-5/h6-13,16,19,21,24H,14-15,17-18,20H2,1-5H3,(H2,34,35,40)
InChIKeyKRZOBHLCFDGHQR-UHFFFAOYSA-N
MW649.84 g/mol
LogP6.61
Rot. Bonds8

About methyl 3-[4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]methyl]piperidin-1-yl]sulfonylthiophene-2-carboxylate

methyl 3-[4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]methyl]piperidin-1-yl]sulfonylthiophene-2-carboxylate (PubChem CID 68824615) has the molecular formula C33H39N5O5S2 and a molecular weight of 649.84 g/mol. Its IUPAC name is methyl 3-[4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]methyl]piperidin-1-yl]sulfonylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]methyl]piperidin-1-yl]sulfonylthiophene-2-carboxylate
PubChem CID68824615
Molecular FormulaC33H39N5O5S2
Molecular Weight649.84 g/mol
Exact Mass649.24
IUPAC Namemethyl 3-[4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]methyl]piperidin-1-yl]sulfonylthiophene-2-carboxylate
SMILESCOC(=O)c1sccc1S(=O)(=O)N1CCC(Cc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)cc2)CC1
InChIInChI=1S/C33H39N5O5S2/c1-22-6-12-26(13-7-22)38-29(21-28(36-38)33(2,3)4)35-32(40)34-25-10-8-23(9-11-25)20-24-14-17-37(18-15-24)45(41,42)27-16-19-44-30(27)31(39)43-5/h6-13,16,19,21,24H,14-15,17-18,20H2,1-5H3,(H2,34,35,40)
InChIKeyKRZOBHLCFDGHQR-UHFFFAOYSA-N
XLogP6.61
TPSA122.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.84
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 3-[4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]methyl]piperidin-1-yl]sulfonylthiophene-2-carboxylate with MolForge

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Related Compounds

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[1-(3,4-dimethoxyphenyl)sulfonylpiperidin-4-yl]methyl]phenyl]urea
CID 68822533
1-[4-[(1-acetylpiperidin-4-yl)methyl]phenyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea
CID 11283189
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-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[1-(2-methyl-2-phenylpropanoyl)piperidin-4-yl]methyl]phenyl]urea
CID 68823361
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-[4-[[1-(4-amino-5-chloro-2-methoxybenzoyl)piperidin-4-yl]methyl]phenyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea
CID 68825067
1-[4-[[1-(3-amino-4-hydroxybenzoyl)piperidin-4-yl]methyl]phenyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea
CID 68824877
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
4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]methyl]-N-(2,3-dihydro-1-benzofuran-5-yl)piperidine-1-carboxamide
CID 91358463
3-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]methyl]-N-thiophen-2-yl-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 68822333
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[1-[4-(4-fluorophenyl)-4-oxobutanoyl]piperidin-4-yl]methyl]phenyl]urea
CID 68822364
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[1-[(2S)-1,2,3,4-tetrahydronaphthalene-2-carbonyl]piperidin-4-yl]methyl]phenyl]urea
CID 68825510

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]methyl]piperidin-1-yl]sulfonylthiophene-2-carboxylate?
The IUPAC name of methyl 3-[4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]methyl]piperidin-1-yl]sulfonylthiophene-2-carboxylate (CID 68824615) is methyl 3-[4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]methyl]piperidin-1-yl]sulfonylthiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]methyl]piperidin-1-yl]sulfonylthiophene-2-carboxylate?
The canonical SMILES for methyl 3-[4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]methyl]piperidin-1-yl]sulfonylthiophene-2-carboxylate is COC(=O)c1sccc1S(=O)(=O)N1CCC(Cc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)cc2)CC1.
What is the InChIKey of methyl 3-[4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]methyl]piperidin-1-yl]sulfonylthiophene-2-carboxylate?
The InChIKey is KRZOBHLCFDGHQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N5O5S2/c1-22-6-12-26(13-7-22)38-29(21-28(36-38)33(2,3)4)35-32(40)34-25-10-8-23(9-11-25)20-24-14-17-37(18-15-24)45(41,42)27-16-19-44-30(27)31(39)43-5/h6-13,16,19,21,24H,14-15,17-18,20H2,1-5H3,(H2,34,35,40).
What are the key properties of methyl 3-[4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]methyl]piperidin-1-yl]sulfonylthiophene-2-carboxylate?
methyl 3-[4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]methyl]piperidin-1-yl]sulfonylthiophene-2-carboxylate has a molecular weight of 649.84 g/mol, XLogP of 6.61, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]methyl]piperidin-1-yl]sulfonylthiophene-2-carboxylate is sourced from PubChem (CID 68824615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).