N-[4-[benzyl(methyl)amino]cyclohexyl]-N-[1-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]pyrazol-3-yl]thiophene-2-carboxamide

C31H32N6O2S — CID 138585072

IUPACN-[4-[benzyl(methyl)amino]cyclohexyl]-N-[1-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]pyrazol-3-yl]thiophene-2-carboxamide
SMILESCc1nnc(-c2cccc(-n3ccc(N(C(=O)c4cccs4)C4CCC(N(C)Cc5ccccc5)CC4)n3)c2)o1
InChIInChI=1S/C31H32N6O2S/c1-22-32-33-30(39-22)24-10-6-11-27(20-24)36-18-17-29(34-36)37(31(38)28-12-7-19-40-28)26-15-13-25(14-16-26)35(2)21-23-8-4-3-5-9-23/h3-12,17-20,25-26H,13-16,21H2,1-2H3
InChIKeyTUJUJVMMXOKQBW-UHFFFAOYSA-N
MW552.70 g/mol
LogP6.38
Rot. Bonds8

About N-[4-[benzyl(methyl)amino]cyclohexyl]-N-[1-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]pyrazol-3-yl]thiophene-2-carboxamide

N-[4-[benzyl(methyl)amino]cyclohexyl]-N-[1-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]pyrazol-3-yl]thiophene-2-carboxamide (PubChem CID 138585072) has the molecular formula C31H32N6O2S and a molecular weight of 552.70 g/mol. Its IUPAC name is N-[4-[benzyl(methyl)amino]cyclohexyl]-N-[1-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]pyrazol-3-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[benzyl(methyl)amino]cyclohexyl]-N-[1-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]pyrazol-3-yl]thiophene-2-carboxamide
PubChem CID138585072
Molecular FormulaC31H32N6O2S
Molecular Weight552.70 g/mol
Exact Mass552.23
IUPAC NameN-[4-[benzyl(methyl)amino]cyclohexyl]-N-[1-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]pyrazol-3-yl]thiophene-2-carboxamide
SMILESCc1nnc(-c2cccc(-n3ccc(N(C(=O)c4cccs4)C4CCC(N(C)Cc5ccccc5)CC4)n3)c2)o1
InChIInChI=1S/C31H32N6O2S/c1-22-32-33-30(39-22)24-10-6-11-27(20-24)36-18-17-29(34-36)37(31(38)28-12-7-19-40-28)26-15-13-25(14-16-26)35(2)21-23-8-4-3-5-9-23/h3-12,17-20,25-26H,13-16,21H2,1-2H3
InChIKeyTUJUJVMMXOKQBW-UHFFFAOYSA-N
XLogP6.38
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.70
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[benzyl(methyl)amino]cyclohexyl]-N-[1-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]pyrazol-3-yl]thiophene-2-carboxamide?
The IUPAC name of N-[4-[benzyl(methyl)amino]cyclohexyl]-N-[1-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]pyrazol-3-yl]thiophene-2-carboxamide (CID 138585072) is N-[4-[benzyl(methyl)amino]cyclohexyl]-N-[1-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]pyrazol-3-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-[benzyl(methyl)amino]cyclohexyl]-N-[1-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]pyrazol-3-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-[benzyl(methyl)amino]cyclohexyl]-N-[1-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]pyrazol-3-yl]thiophene-2-carboxamide is Cc1nnc(-c2cccc(-n3ccc(N(C(=O)c4cccs4)C4CCC(N(C)Cc5ccccc5)CC4)n3)c2)o1.
What is the InChIKey of N-[4-[benzyl(methyl)amino]cyclohexyl]-N-[1-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]pyrazol-3-yl]thiophene-2-carboxamide?
The InChIKey is TUJUJVMMXOKQBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N6O2S/c1-22-32-33-30(39-22)24-10-6-11-27(20-24)36-18-17-29(34-36)37(31(38)28-12-7-19-40-28)26-15-13-25(14-16-26)35(2)21-23-8-4-3-5-9-23/h3-12,17-20,25-26H,13-16,21H2,1-2H3.
What are the key properties of N-[4-[benzyl(methyl)amino]cyclohexyl]-N-[1-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]pyrazol-3-yl]thiophene-2-carboxamide?
N-[4-[benzyl(methyl)amino]cyclohexyl]-N-[1-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]pyrazol-3-yl]thiophene-2-carboxamide has a molecular weight of 552.70 g/mol, XLogP of 6.38, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[benzyl(methyl)amino]cyclohexyl]-N-[1-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]pyrazol-3-yl]thiophene-2-carboxamide is sourced from PubChem (CID 138585072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).