2-[3-cyano-4-(2-methylpropoxy)phenyl]-N-[[4-(dimethylamino)oxan-4-yl]methyl]-4-methyl-1,3-thiazole-5-carboxamide;hydrochloride

C24H33ClN4O3S — CID 156897069

IUPAC2-[3-cyano-4-(2-methylpropoxy)phenyl]-N-[[4-(dimethylamino)oxan-4-yl]methyl]-4-methyl-1,3-thiazole-5-carboxamide;hydrochloride
SMILESCc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)NCC1(N(C)C)CCOCC1.Cl
InChIInChI=1S/C24H32N4O3S.ClH/c1-16(2)14-31-20-7-6-18(12-19(20)13-25)23-27-17(3)21(32-23)22(29)26-15-24(28(4)5)8-10-30-11-9-24;/h6-7,12,16H,8-11,14-15H2,1-5H3,(H,26,29);1H
InChIKeyRIONCBHTRLLSDQ-UHFFFAOYSA-N
MW493.07 g/mol
LogP4.29
Rot. Bonds8

About 2-[3-cyano-4-(2-methylpropoxy)phenyl]-N-[[4-(dimethylamino)oxan-4-yl]methyl]-4-methyl-1,3-thiazole-5-carboxamide;hydrochloride

2-[3-cyano-4-(2-methylpropoxy)phenyl]-N-[[4-(dimethylamino)oxan-4-yl]methyl]-4-methyl-1,3-thiazole-5-carboxamide;hydrochloride (PubChem CID 156897069) has the molecular formula C24H33ClN4O3S and a molecular weight of 493.07 g/mol. Its IUPAC name is 2-[3-cyano-4-(2-methylpropoxy)phenyl]-N-[[4-(dimethylamino)oxan-4-yl]methyl]-4-methyl-1,3-thiazole-5-carboxamide;hydrochloride.

Molecular Properties

Compound Name2-[3-cyano-4-(2-methylpropoxy)phenyl]-N-[[4-(dimethylamino)oxan-4-yl]methyl]-4-methyl-1,3-thiazole-5-carboxamide;hydrochloride
PubChem CID156897069
Molecular FormulaC24H33ClN4O3S
Molecular Weight493.07 g/mol
Exact Mass492.20
IUPAC Name2-[3-cyano-4-(2-methylpropoxy)phenyl]-N-[[4-(dimethylamino)oxan-4-yl]methyl]-4-methyl-1,3-thiazole-5-carboxamide;hydrochloride
SMILESCc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)NCC1(N(C)C)CCOCC1.Cl
InChIInChI=1S/C24H32N4O3S.ClH/c1-16(2)14-31-20-7-6-18(12-19(20)13-25)23-27-17(3)21(32-23)22(29)26-15-24(28(4)5)8-10-30-11-9-24;/h6-7,12,16H,8-11,14-15H2,1-5H3,(H,26,29);1H
InChIKeyRIONCBHTRLLSDQ-UHFFFAOYSA-N
XLogP4.29
TPSA87.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.07
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3-cyano-4-(2-methylpropoxy)phenyl]-N-[2-(diethylamino)ethyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 156897052
methyl 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 67479596
2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-N-(2-piperidin-1-ylethyl)-1,3-thiazole-5-carboxamide;hydrochloride
CID 156897061
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
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
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
2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-N-(2-morpholin-4-ylethyl)-1,3-thiazole-5-carboxamide
CID 168841394
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-[[4-(dimethylamino)oxan-4-yl]methyl]-4-methyl-1,3-thiazole-5-carboxamide;hydrochloride?
The IUPAC name of 2-[3-cyano-4-(2-methylpropoxy)phenyl]-N-[[4-(dimethylamino)oxan-4-yl]methyl]-4-methyl-1,3-thiazole-5-carboxamide;hydrochloride (CID 156897069) is 2-[3-cyano-4-(2-methylpropoxy)phenyl]-N-[[4-(dimethylamino)oxan-4-yl]methyl]-4-methyl-1,3-thiazole-5-carboxamide;hydrochloride.
What is the SMILES notation for 2-[3-cyano-4-(2-methylpropoxy)phenyl]-N-[[4-(dimethylamino)oxan-4-yl]methyl]-4-methyl-1,3-thiazole-5-carboxamide;hydrochloride?
The canonical SMILES for 2-[3-cyano-4-(2-methylpropoxy)phenyl]-N-[[4-(dimethylamino)oxan-4-yl]methyl]-4-methyl-1,3-thiazole-5-carboxamide;hydrochloride is Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)NCC1(N(C)C)CCOCC1.Cl.
What is the InChIKey of 2-[3-cyano-4-(2-methylpropoxy)phenyl]-N-[[4-(dimethylamino)oxan-4-yl]methyl]-4-methyl-1,3-thiazole-5-carboxamide;hydrochloride?
The InChIKey is RIONCBHTRLLSDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O3S.ClH/c1-16(2)14-31-20-7-6-18(12-19(20)13-25)23-27-17(3)21(32-23)22(29)26-15-24(28(4)5)8-10-30-11-9-24;/h6-7,12,16H,8-11,14-15H2,1-5H3,(H,26,29);1H.
What are the key properties of 2-[3-cyano-4-(2-methylpropoxy)phenyl]-N-[[4-(dimethylamino)oxan-4-yl]methyl]-4-methyl-1,3-thiazole-5-carboxamide;hydrochloride?
2-[3-cyano-4-(2-methylpropoxy)phenyl]-N-[[4-(dimethylamino)oxan-4-yl]methyl]-4-methyl-1,3-thiazole-5-carboxamide;hydrochloride has a molecular weight of 493.07 g/mol, XLogP of 4.29, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyano-4-(2-methylpropoxy)phenyl]-N-[[4-(dimethylamino)oxan-4-yl]methyl]-4-methyl-1,3-thiazole-5-carboxamide;hydrochloride is sourced from PubChem (CID 156897069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).