2-[3-cyano-4-(2-methylpropoxy)phenyl]-N-[2-(diethylamino)ethyl]-4-methyl-1,3-thiazole-5-carboxamide

C22H30N4O2S — CID 156897052

IUPAC2-[3-cyano-4-(2-methylpropoxy)phenyl]-N-[2-(diethylamino)ethyl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCCN(CC)CCNC(=O)c1sc(-c2ccc(OCC(C)C)c(C#N)c2)nc1C
InChIInChI=1S/C22H30N4O2S/c1-6-26(7-2)11-10-24-21(27)20-16(5)25-22(29-20)17-8-9-19(18(12-17)13-23)28-14-15(3)4/h8-9,12,15H,6-7,10-11,14H2,1-5H3,(H,24,27)
InChIKeyDDMWQNAVKISOHI-UHFFFAOYSA-N
MW414.58 g/mol
LogP4.10
Rot. Bonds10

About 2-[3-cyano-4-(2-methylpropoxy)phenyl]-N-[2-(diethylamino)ethyl]-4-methyl-1,3-thiazole-5-carboxamide

2-[3-cyano-4-(2-methylpropoxy)phenyl]-N-[2-(diethylamino)ethyl]-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 156897052) has the molecular formula C22H30N4O2S and a molecular weight of 414.58 g/mol. Its IUPAC name is 2-[3-cyano-4-(2-methylpropoxy)phenyl]-N-[2-(diethylamino)ethyl]-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[3-cyano-4-(2-methylpropoxy)phenyl]-N-[2-(diethylamino)ethyl]-4-methyl-1,3-thiazole-5-carboxamide
PubChem CID156897052
Molecular FormulaC22H30N4O2S
Molecular Weight414.58 g/mol
Exact Mass414.21
IUPAC Name2-[3-cyano-4-(2-methylpropoxy)phenyl]-N-[2-(diethylamino)ethyl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCCN(CC)CCNC(=O)c1sc(-c2ccc(OCC(C)C)c(C#N)c2)nc1C
InChIInChI=1S/C22H30N4O2S/c1-6-26(7-2)11-10-24-21(27)20-16(5)25-22(29-20)17-8-9-19(18(12-17)13-23)28-14-15(3)4/h8-9,12,15H,6-7,10-11,14H2,1-5H3,(H,24,27)
InChIKeyDDMWQNAVKISOHI-UHFFFAOYSA-N
XLogP4.10
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.58
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[3-cyano-4-(2-methylpropoxy)phenyl]-N-[2-(diethylamino)ethyl]-4-methyl-1,3-thiazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-N-(2-piperidin-1-ylethyl)-1,3-thiazole-5-carboxamide;hydrochloride
CID 156897061
methyl 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 67479596
2-[3-cyano-4-(2-methylpropoxy)phenyl]-N-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 91755067
2-[3-cyano-4-(2-methylpropoxy)phenyl]-N-[[(2S)-2-ethylpyrrolidin-1-yl]methyl]-4-methyl-1,3-thiazole-5-carboxamide;hydrochloride
CID 156897071
2-[3-cyano-4-(2-methylpropoxy)phenyl]-N-[[4-(dimethylamino)oxan-4-yl]methyl]-4-methyl-1,3-thiazole-5-carboxamide;hydrochloride
CID 156897069
phenyl 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 171477170
2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-N-[(E)-(2-methylphenyl)methylideneamino]-1,3-thiazole-5-carboxamide
CID 172511048
5-oxopentyl 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 175959479
N-[2-(diethylamino)ethyl]-2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 30550510
2-[3-cyano-4-(2-methylpropoxy)phenyl]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methyl-1,3-thiazole-5-carboxamide
CID 172511046
2-[3-cyano-4-(2-methylpropoxy)phenyl]-5-methyl-1,3-thiazole-4-carboxylic acid
CID 152753455
1-(4-sulfamoylbenzoyl)oxyethyl 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 144982128

Frequently Asked Questions

What is the IUPAC name of 2-[3-cyano-4-(2-methylpropoxy)phenyl]-N-[2-(diethylamino)ethyl]-4-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[3-cyano-4-(2-methylpropoxy)phenyl]-N-[2-(diethylamino)ethyl]-4-methyl-1,3-thiazole-5-carboxamide (CID 156897052) is 2-[3-cyano-4-(2-methylpropoxy)phenyl]-N-[2-(diethylamino)ethyl]-4-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[3-cyano-4-(2-methylpropoxy)phenyl]-N-[2-(diethylamino)ethyl]-4-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[3-cyano-4-(2-methylpropoxy)phenyl]-N-[2-(diethylamino)ethyl]-4-methyl-1,3-thiazole-5-carboxamide is CCN(CC)CCNC(=O)c1sc(-c2ccc(OCC(C)C)c(C#N)c2)nc1C.
What is the InChIKey of 2-[3-cyano-4-(2-methylpropoxy)phenyl]-N-[2-(diethylamino)ethyl]-4-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is DDMWQNAVKISOHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O2S/c1-6-26(7-2)11-10-24-21(27)20-16(5)25-22(29-20)17-8-9-19(18(12-17)13-23)28-14-15(3)4/h8-9,12,15H,6-7,10-11,14H2,1-5H3,(H,24,27).
What are the key properties of 2-[3-cyano-4-(2-methylpropoxy)phenyl]-N-[2-(diethylamino)ethyl]-4-methyl-1,3-thiazole-5-carboxamide?
2-[3-cyano-4-(2-methylpropoxy)phenyl]-N-[2-(diethylamino)ethyl]-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 414.58 g/mol, XLogP of 4.10, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyano-4-(2-methylpropoxy)phenyl]-N-[2-(diethylamino)ethyl]-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 156897052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).