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

C23H31ClN4O2S — CID 156897071

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

2-[3-cyano-4-(2-methylpropoxy)phenyl]-N-[[(2S)-2-ethylpyrrolidin-1-yl]methyl]-4-methyl-1,3-thiazole-5-carboxamide;hydrochloride (PubChem CID 156897071) 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]-N-[[(2S)-2-ethylpyrrolidin-1-yl]methyl]-4-methyl-1,3-thiazole-5-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: 2-[3-cyano-4-(2-methylpropoxy)phenyl]-N-[[(2S)-2-ethylpyrrolidin-1-yl]methyl]-4-methyl-1,3-thiazole-5-carboxamide;hydrochloride
• PubChem CID: 156897071
• Molecular Formula: C23H31ClN4O2S
• Molecular Weight: 463.05 g/mol
• Exact Mass: 462.19
• IUPAC Name: 2-[3-cyano-4-(2-methylpropoxy)phenyl]-N-[[(2S)-2-ethylpyrrolidin-1-yl]methyl]-4-methyl-1,3-thiazole-5-carboxamide;hydrochloride
• SMILES: CC[C@H]1CCCN1CNC(=O)c1sc(-c2ccc(OCC(C)C)c(C#N)c2)nc1C.Cl
• InChI: InChI=1S/C23H30N4O2S.ClH/c1-5-19-7-6-10-27(19)14-25-22(28)21-16(4)26-23(30-21)17-8-9-20(18(11-17)12-24)29-13-15(2)3;/h8-9,11,15,19H,5-7,10,13-14H2,1-4H3,(H,25,28);1H/t19-;/m0./s1
• InChIKey: FILHUTBNRHGLLO-FYZYNONXSA-N
• XLogP: 5.01
• TPSA: 78.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.05
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[3-cyano-4-(2-methylpropoxy)phenyl]-N-[[(2S)-2-ethylpyrrolidin-1-yl]methyl]-4-methyl-1,3-thiazole-5-carboxamide;hydrochloride?

The IUPAC name of 2-[3-cyano-4-(2-methylpropoxy)phenyl]-N-[[(2S)-2-ethylpyrrolidin-1-yl]methyl]-4-methyl-1,3-thiazole-5-carboxamide;hydrochloride (CID 156897071) is 2-[3-cyano-4-(2-methylpropoxy)phenyl]-N-[[(2S)-2-ethylpyrrolidin-1-yl]methyl]-4-methyl-1,3-thiazole-5-carboxamide;hydrochloride.

What is the SMILES notation for 2-[3-cyano-4-(2-methylpropoxy)phenyl]-N-[[(2S)-2-ethylpyrrolidin-1-yl]methyl]-4-methyl-1,3-thiazole-5-carboxamide;hydrochloride?

The canonical SMILES for 2-[3-cyano-4-(2-methylpropoxy)phenyl]-N-[[(2S)-2-ethylpyrrolidin-1-yl]methyl]-4-methyl-1,3-thiazole-5-carboxamide;hydrochloride is CC[C@H]1CCCN1CNC(=O)c1sc(-c2ccc(OCC(C)C)c(C#N)c2)nc1C.Cl.

What is the InChIKey of 2-[3-cyano-4-(2-methylpropoxy)phenyl]-N-[[(2S)-2-ethylpyrrolidin-1-yl]methyl]-4-methyl-1,3-thiazole-5-carboxamide;hydrochloride?

The InChIKey is FILHUTBNRHGLLO-FYZYNONXSA-N. The full InChI is InChI=1S/C23H30N4O2S.ClH/c1-5-19-7-6-10-27(19)14-25-22(28)21-16(4)26-23(30-21)17-8-9-20(18(11-17)12-24)29-13-15(2)3;/h8-9,11,15,19H,5-7,10,13-14H2,1-4H3,(H,25,28);1H/t19-;/m0./s1.

What are the key properties of 2-[3-cyano-4-(2-methylpropoxy)phenyl]-N-[[(2S)-2-ethylpyrrolidin-1-yl]methyl]-4-methyl-1,3-thiazole-5-carboxamide;hydrochloride?

2-[3-cyano-4-(2-methylpropoxy)phenyl]-N-[[(2S)-2-ethylpyrrolidin-1-yl]methyl]-4-methyl-1,3-thiazole-5-carboxamide;hydrochloride has a molecular weight of 463.05 g/mol, XLogP of 5.01, 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]-N-[[(2S)-2-ethylpyrrolidin-1-yl]methyl]-4-methyl-1,3-thiazole-5-carboxamide;hydrochloride is sourced from PubChem (CID 156897071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).