4-methyl-2-[[(1R)-3-methylcyclohexanecarbonyl]amino]-N-(2,4,6-trimethylphenyl)-1,3-thiazole-5-carboxamide

C22H29N3O2S — CID 91389011

IUPAC4-methyl-2-[[(1R)-3-methylcyclohexanecarbonyl]amino]-N-(2,4,6-trimethylphenyl)-1,3-thiazole-5-carboxamide
SMILESCc1cc(C)c(NC(=O)c2sc(NC(=O)[C@@H]3CCCC(C)C3)nc2C)c(C)c1
InChIInChI=1S/C22H29N3O2S/c1-12-7-6-8-17(11-12)20(26)25-22-23-16(5)19(28-22)21(27)24-18-14(3)9-13(2)10-15(18)4/h9-10,12,17H,6-8,11H2,1-5H3,(H,24,27)(H,23,25,26)/t12?,17-/m1/s1
InChIKeyRIYVDLROTYDYOP-RGUGMKFQSA-N
MW399.56 g/mol
LogP5.39
Rot. Bonds4

About 4-methyl-2-[[(1R)-3-methylcyclohexanecarbonyl]amino]-N-(2,4,6-trimethylphenyl)-1,3-thiazole-5-carboxamide

4-methyl-2-[[(1R)-3-methylcyclohexanecarbonyl]amino]-N-(2,4,6-trimethylphenyl)-1,3-thiazole-5-carboxamide (PubChem CID 91389011) has the molecular formula C22H29N3O2S and a molecular weight of 399.56 g/mol. Its IUPAC name is 4-methyl-2-[[(1R)-3-methylcyclohexanecarbonyl]amino]-N-(2,4,6-trimethylphenyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name4-methyl-2-[[(1R)-3-methylcyclohexanecarbonyl]amino]-N-(2,4,6-trimethylphenyl)-1,3-thiazole-5-carboxamide
PubChem CID91389011
Molecular FormulaC22H29N3O2S
Molecular Weight399.56 g/mol
Exact Mass399.20
IUPAC Name4-methyl-2-[[(1R)-3-methylcyclohexanecarbonyl]amino]-N-(2,4,6-trimethylphenyl)-1,3-thiazole-5-carboxamide
SMILESCc1cc(C)c(NC(=O)c2sc(NC(=O)[C@@H]3CCCC(C)C3)nc2C)c(C)c1
InChIInChI=1S/C22H29N3O2S/c1-12-7-6-8-17(11-12)20(26)25-22-23-16(5)19(28-22)21(27)24-18-14(3)9-13(2)10-15(18)4/h9-10,12,17H,6-8,11H2,1-5H3,(H,24,27)(H,23,25,26)/t12?,17-/m1/s1
InChIKeyRIYVDLROTYDYOP-RGUGMKFQSA-N
XLogP5.39
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.56
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[[(1R)-3-methylcyclohexanecarbonyl]amino]-N-(2,4,6-trimethylphenyl)-1,3-thiazole-5-carboxamide?
The IUPAC name of 4-methyl-2-[[(1R)-3-methylcyclohexanecarbonyl]amino]-N-(2,4,6-trimethylphenyl)-1,3-thiazole-5-carboxamide (CID 91389011) is 4-methyl-2-[[(1R)-3-methylcyclohexanecarbonyl]amino]-N-(2,4,6-trimethylphenyl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 4-methyl-2-[[(1R)-3-methylcyclohexanecarbonyl]amino]-N-(2,4,6-trimethylphenyl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for 4-methyl-2-[[(1R)-3-methylcyclohexanecarbonyl]amino]-N-(2,4,6-trimethylphenyl)-1,3-thiazole-5-carboxamide is Cc1cc(C)c(NC(=O)c2sc(NC(=O)[C@@H]3CCCC(C)C3)nc2C)c(C)c1.
What is the InChIKey of 4-methyl-2-[[(1R)-3-methylcyclohexanecarbonyl]amino]-N-(2,4,6-trimethylphenyl)-1,3-thiazole-5-carboxamide?
The InChIKey is RIYVDLROTYDYOP-RGUGMKFQSA-N. The full InChI is InChI=1S/C22H29N3O2S/c1-12-7-6-8-17(11-12)20(26)25-22-23-16(5)19(28-22)21(27)24-18-14(3)9-13(2)10-15(18)4/h9-10,12,17H,6-8,11H2,1-5H3,(H,24,27)(H,23,25,26)/t12?,17-/m1/s1.
What are the key properties of 4-methyl-2-[[(1R)-3-methylcyclohexanecarbonyl]amino]-N-(2,4,6-trimethylphenyl)-1,3-thiazole-5-carboxamide?
4-methyl-2-[[(1R)-3-methylcyclohexanecarbonyl]amino]-N-(2,4,6-trimethylphenyl)-1,3-thiazole-5-carboxamide has a molecular weight of 399.56 g/mol, XLogP of 5.39, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[[(1R)-3-methylcyclohexanecarbonyl]amino]-N-(2,4,6-trimethylphenyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 91389011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).