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

C23H31ClN4O2S — CID 156897061

IUPAC2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-N-(2-piperidin-1-ylethyl)-1,3-thiazole-5-carboxamide;hydrochloride
SMILESCc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)NCCN1CCCCC1.Cl
InChIInChI=1S/C23H30N4O2S.ClH/c1-16(2)15-29-20-8-7-18(13-19(20)14-24)23-26-17(3)21(30-23)22(28)25-9-12-27-10-5-4-6-11-27;/h7-8,13,16H,4-6,9-12,15H2,1-3H3,(H,25,28);1H
InChIKeyYCYMTSLAXHIMFK-UHFFFAOYSA-N
MW463.05 g/mol
LogP4.66
Rot. Bonds8

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

2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-N-(2-piperidin-1-ylethyl)-1,3-thiazole-5-carboxamide;hydrochloride (PubChem CID 156897061) has the molecular formula C23H31ClN4O2S and a molecular weight of 463.05 g/mol. Its IUPAC name is 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-N-(2-piperidin-1-ylethyl)-1,3-thiazole-5-carboxamide;hydrochloride.

Molecular Properties

Compound Name2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-N-(2-piperidin-1-ylethyl)-1,3-thiazole-5-carboxamide;hydrochloride
PubChem CID156897061
Molecular FormulaC23H31ClN4O2S
Molecular Weight463.05 g/mol
Exact Mass462.19
IUPAC Name2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-N-(2-piperidin-1-ylethyl)-1,3-thiazole-5-carboxamide;hydrochloride
SMILESCc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)NCCN1CCCCC1.Cl
InChIInChI=1S/C23H30N4O2S.ClH/c1-16(2)15-29-20-8-7-18(13-19(20)14-24)23-26-17(3)21(30-23)22(28)25-9-12-27-10-5-4-6-11-27;/h7-8,13,16H,4-6,9-12,15H2,1-3H3,(H,25,28);1H
InChIKeyYCYMTSLAXHIMFK-UHFFFAOYSA-N
XLogP4.66
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.05
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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
2-[3-cyano-4-(2-methylpropoxy)phenyl]-N-[[(2S)-2-ethylpyrrolidin-1-yl]methyl]-4-methyl-1,3-thiazole-5-carboxamide;hydrochloride
CID 156897071
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-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-N-(2-morpholin-4-ylethyl)-1,3-thiazole-5-carboxamide
CID 168841394
2-[3-cyano-4-(2-methylpropoxy)phenyl]-N-[[4-(dimethylamino)oxan-4-yl]methyl]-4-methyl-1,3-thiazole-5-carboxamide;hydrochloride
CID 156897069
2-(6-methoxynaphthalen-2-yl)-4-methyl-N-(2-piperidin-1-ylethyl)-1,3-thiazole-5-carboxamide
CID 59338509
2-(4-ethoxyphenyl)-4-methyl-N-(2-pyrrolidin-1-ylethyl)-1,3-thiazole-5-carboxamide
CID 68629951
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
4-methyl-2-(4-phenoxyphenyl)-N-(2-pyrrolidin-1-ylethyl)-1,3-thiazole-5-carboxamide
CID 59338114
5-oxopentyl 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 175959479

Frequently Asked Questions

What is the IUPAC name of 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-N-(2-piperidin-1-ylethyl)-1,3-thiazole-5-carboxamide;hydrochloride?
The IUPAC name of 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-N-(2-piperidin-1-ylethyl)-1,3-thiazole-5-carboxamide;hydrochloride (CID 156897061) is 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-N-(2-piperidin-1-ylethyl)-1,3-thiazole-5-carboxamide;hydrochloride.
What is the SMILES notation for 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-N-(2-piperidin-1-ylethyl)-1,3-thiazole-5-carboxamide;hydrochloride?
The canonical SMILES for 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-N-(2-piperidin-1-ylethyl)-1,3-thiazole-5-carboxamide;hydrochloride is Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)NCCN1CCCCC1.Cl.
What is the InChIKey of 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-N-(2-piperidin-1-ylethyl)-1,3-thiazole-5-carboxamide;hydrochloride?
The InChIKey is YCYMTSLAXHIMFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O2S.ClH/c1-16(2)15-29-20-8-7-18(13-19(20)14-24)23-26-17(3)21(30-23)22(28)25-9-12-27-10-5-4-6-11-27;/h7-8,13,16H,4-6,9-12,15H2,1-3H3,(H,25,28);1H.
What are the key properties of 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-N-(2-piperidin-1-ylethyl)-1,3-thiazole-5-carboxamide;hydrochloride?
2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-N-(2-piperidin-1-ylethyl)-1,3-thiazole-5-carboxamide;hydrochloride has a molecular weight of 463.05 g/mol, XLogP of 4.66, 8 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]-4-methyl-N-(2-piperidin-1-ylethyl)-1,3-thiazole-5-carboxamide;hydrochloride is sourced from PubChem (CID 156897061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).