2-[(7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-N,4-dimethyl-1,3-thiazole-5-carboxamide

C26H26N4OS — CID 44601717

IUPAC2-[(7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-N,4-dimethyl-1,3-thiazole-5-carboxamide
SMILESCNC(=O)c1sc(N2N=C3/C(=C\c4ccccc4)CCCC3C2c2ccccc2)nc1C
InChIInChI=1S/C26H26N4OS/c1-17-24(25(31)27-2)32-26(28-17)30-23(19-12-7-4-8-13-19)21-15-9-14-20(22(21)29-30)16-18-10-5-3-6-11-18/h3-8,10-13,16,21,23H,9,14-15H2,1-2H3,(H,27,31)/b20-16-
InChIKeyFCHAMQYISDHWJM-SILNSSARSA-N
MW442.59 g/mol
LogP5.61
Rot. Bonds4

About 2-[(7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-N,4-dimethyl-1,3-thiazole-5-carboxamide

2-[(7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-N,4-dimethyl-1,3-thiazole-5-carboxamide (PubChem CID 44601717) has the molecular formula C26H26N4OS and a molecular weight of 442.59 g/mol. Its IUPAC name is 2-[(7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-N,4-dimethyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[(7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-N,4-dimethyl-1,3-thiazole-5-carboxamide
PubChem CID44601717
Molecular FormulaC26H26N4OS
Molecular Weight442.59 g/mol
Exact Mass442.18
IUPAC Name2-[(7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-N,4-dimethyl-1,3-thiazole-5-carboxamide
SMILESCNC(=O)c1sc(N2N=C3/C(=C\c4ccccc4)CCCC3C2c2ccccc2)nc1C
InChIInChI=1S/C26H26N4OS/c1-17-24(25(31)27-2)32-26(28-17)30-23(19-12-7-4-8-13-19)21-15-9-14-20(22(21)29-30)16-18-10-5-3-6-11-18/h3-8,10-13,16,21,23H,9,14-15H2,1-2H3,(H,27,31)/b20-16-
InChIKeyFCHAMQYISDHWJM-SILNSSARSA-N
XLogP5.61
TPSA57.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.59
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-N,4-dimethyl-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[(7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-N,4-dimethyl-1,3-thiazole-5-carboxamide (CID 44601717) is 2-[(7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-N,4-dimethyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[(7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-N,4-dimethyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[(7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-N,4-dimethyl-1,3-thiazole-5-carboxamide is CNC(=O)c1sc(N2N=C3/C(=C\c4ccccc4)CCCC3C2c2ccccc2)nc1C.
What is the InChIKey of 2-[(7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-N,4-dimethyl-1,3-thiazole-5-carboxamide?
The InChIKey is FCHAMQYISDHWJM-SILNSSARSA-N. The full InChI is InChI=1S/C26H26N4OS/c1-17-24(25(31)27-2)32-26(28-17)30-23(19-12-7-4-8-13-19)21-15-9-14-20(22(21)29-30)16-18-10-5-3-6-11-18/h3-8,10-13,16,21,23H,9,14-15H2,1-2H3,(H,27,31)/b20-16-.
What are the key properties of 2-[(7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-N,4-dimethyl-1,3-thiazole-5-carboxamide?
2-[(7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-N,4-dimethyl-1,3-thiazole-5-carboxamide has a molecular weight of 442.59 g/mol, XLogP of 5.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-N,4-dimethyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 44601717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).