5-[[4-[dimethylamino(phenyl)methyl]cyclohexyl]methyl]-2-phenyl-1,3-thiazole-4-carboxamide

C26H31N3OS — CID 150793787

IUPAC5-[[4-[dimethylamino(phenyl)methyl]cyclohexyl]methyl]-2-phenyl-1,3-thiazole-4-carboxamide
SMILESCN(C)C(c1ccccc1)C1CCC(Cc2sc(-c3ccccc3)nc2C(N)=O)CC1
InChIInChI=1S/C26H31N3OS/c1-29(2)24(19-9-5-3-6-10-19)20-15-13-18(14-16-20)17-22-23(25(27)30)28-26(31-22)21-11-7-4-8-12-21/h3-12,18,20,24H,13-17H2,1-2H3,(H2,27,30)
InChIKeyKEKHGBYUDKURMH-UHFFFAOYSA-N
MW433.62 g/mol
LogP5.56
Rot. Bonds7

About 5-[[4-[dimethylamino(phenyl)methyl]cyclohexyl]methyl]-2-phenyl-1,3-thiazole-4-carboxamide

5-[[4-[dimethylamino(phenyl)methyl]cyclohexyl]methyl]-2-phenyl-1,3-thiazole-4-carboxamide (PubChem CID 150793787) has the molecular formula C26H31N3OS and a molecular weight of 433.62 g/mol. Its IUPAC name is 5-[[4-[dimethylamino(phenyl)methyl]cyclohexyl]methyl]-2-phenyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name5-[[4-[dimethylamino(phenyl)methyl]cyclohexyl]methyl]-2-phenyl-1,3-thiazole-4-carboxamide
PubChem CID150793787
Molecular FormulaC26H31N3OS
Molecular Weight433.62 g/mol
Exact Mass433.22
IUPAC Name5-[[4-[dimethylamino(phenyl)methyl]cyclohexyl]methyl]-2-phenyl-1,3-thiazole-4-carboxamide
SMILESCN(C)C(c1ccccc1)C1CCC(Cc2sc(-c3ccccc3)nc2C(N)=O)CC1
InChIInChI=1S/C26H31N3OS/c1-29(2)24(19-9-5-3-6-10-19)20-15-13-18(14-16-20)17-22-23(25(27)30)28-26(31-22)21-11-7-4-8-12-21/h3-12,18,20,24H,13-17H2,1-2H3,(H2,27,30)
InChIKeyKEKHGBYUDKURMH-UHFFFAOYSA-N
XLogP5.56
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.62
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[dimethylamino(phenyl)methyl]cyclohexyl]methyl]-2-phenyl-1,3-thiazole-4-carboxamide?
The IUPAC name of 5-[[4-[dimethylamino(phenyl)methyl]cyclohexyl]methyl]-2-phenyl-1,3-thiazole-4-carboxamide (CID 150793787) is 5-[[4-[dimethylamino(phenyl)methyl]cyclohexyl]methyl]-2-phenyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 5-[[4-[dimethylamino(phenyl)methyl]cyclohexyl]methyl]-2-phenyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for 5-[[4-[dimethylamino(phenyl)methyl]cyclohexyl]methyl]-2-phenyl-1,3-thiazole-4-carboxamide is CN(C)C(c1ccccc1)C1CCC(Cc2sc(-c3ccccc3)nc2C(N)=O)CC1.
What is the InChIKey of 5-[[4-[dimethylamino(phenyl)methyl]cyclohexyl]methyl]-2-phenyl-1,3-thiazole-4-carboxamide?
The InChIKey is KEKHGBYUDKURMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3OS/c1-29(2)24(19-9-5-3-6-10-19)20-15-13-18(14-16-20)17-22-23(25(27)30)28-26(31-22)21-11-7-4-8-12-21/h3-12,18,20,24H,13-17H2,1-2H3,(H2,27,30).
What are the key properties of 5-[[4-[dimethylamino(phenyl)methyl]cyclohexyl]methyl]-2-phenyl-1,3-thiazole-4-carboxamide?
5-[[4-[dimethylamino(phenyl)methyl]cyclohexyl]methyl]-2-phenyl-1,3-thiazole-4-carboxamide has a molecular weight of 433.62 g/mol, XLogP of 5.56, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[dimethylamino(phenyl)methyl]cyclohexyl]methyl]-2-phenyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 150793787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).