4-methyl-N-[4-(4-methylpiperidin-1-yl)phenyl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide

C22H30N4OS — CID 110387166

IUPAC4-methyl-N-[4-(4-methylpiperidin-1-yl)phenyl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
SMILESCc1nc(CN2CCCC2)sc1C(=O)Nc1ccc(N2CCC(C)CC2)cc1
InChIInChI=1S/C22H30N4OS/c1-16-9-13-26(14-10-16)19-7-5-18(6-8-19)24-22(27)21-17(2)23-20(28-21)15-25-11-3-4-12-25/h5-8,16H,3-4,9-15H2,1-2H3,(H,24,27)
InChIKeyRLUQFMUOYHJQSS-UHFFFAOYSA-N
MW398.58 g/mol
LogP4.54
Rot. Bonds5

About 4-methyl-N-[4-(4-methylpiperidin-1-yl)phenyl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide

4-methyl-N-[4-(4-methylpiperidin-1-yl)phenyl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide (PubChem CID 110387166) has the molecular formula C22H30N4OS and a molecular weight of 398.58 g/mol. Its IUPAC name is 4-methyl-N-[4-(4-methylpiperidin-1-yl)phenyl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name4-methyl-N-[4-(4-methylpiperidin-1-yl)phenyl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
PubChem CID110387166
Molecular FormulaC22H30N4OS
Molecular Weight398.58 g/mol
Exact Mass398.21
IUPAC Name4-methyl-N-[4-(4-methylpiperidin-1-yl)phenyl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
SMILESCc1nc(CN2CCCC2)sc1C(=O)Nc1ccc(N2CCC(C)CC2)cc1
InChIInChI=1S/C22H30N4OS/c1-16-9-13-26(14-10-16)19-7-5-18(6-8-19)24-22(27)21-17(2)23-20(28-21)15-25-11-3-4-12-25/h5-8,16H,3-4,9-15H2,1-2H3,(H,24,27)
InChIKeyRLUQFMUOYHJQSS-UHFFFAOYSA-N
XLogP4.54
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.58
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-(4-fluorophenyl)-4-methyl-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
CID 110387143
N-(4-ethylphenyl)-4-methyl-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
CID 110387139
2-butyl-4-methyl-N-[4-(3-methylpyrrolidin-1-yl)phenyl]-1,3-thiazole-5-carboxamide
CID 56556375
(4-methylpiperidin-1-yl)-[4-methyl-2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]methanone
CID 110387059
N-(3-chlorophenyl)-4-methyl-2-(piperidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
CID 110387401
2-(methoxymethyl)-4-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-thiazole-5-carboxamide
CID 110374899
2-benzyl-N-[4-(4-ethylpiperazin-1-yl)phenyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 46430563
methyl 3-[[4-methyl-2-(piperidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]amino]benzoate
CID 110387417
4-methyl-N-(4-propan-2-ylphenyl)-2-(2-pyrrolidin-1-ylethyl)-1,3-thiazole-5-carboxamide
CID 110386521
N-(3-chloro-2-methylphenyl)-4-methyl-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
CID 110387146
4-methyl-N-(4-propan-2-yloxyphenyl)-2-(2-pyrrolidin-1-ylethyl)-1,3-thiazole-5-carboxamide
CID 110386535
2-methyl-N-[4-(4-methylpiperidin-1-yl)phenyl]-6-piperidin-1-ylpyrimidine-4-carboxamide
CID 109363576

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[4-(4-methylpiperidin-1-yl)phenyl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide?
The IUPAC name of 4-methyl-N-[4-(4-methylpiperidin-1-yl)phenyl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide (CID 110387166) is 4-methyl-N-[4-(4-methylpiperidin-1-yl)phenyl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 4-methyl-N-[4-(4-methylpiperidin-1-yl)phenyl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for 4-methyl-N-[4-(4-methylpiperidin-1-yl)phenyl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide is Cc1nc(CN2CCCC2)sc1C(=O)Nc1ccc(N2CCC(C)CC2)cc1.
What is the InChIKey of 4-methyl-N-[4-(4-methylpiperidin-1-yl)phenyl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide?
The InChIKey is RLUQFMUOYHJQSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4OS/c1-16-9-13-26(14-10-16)19-7-5-18(6-8-19)24-22(27)21-17(2)23-20(28-21)15-25-11-3-4-12-25/h5-8,16H,3-4,9-15H2,1-2H3,(H,24,27).
What are the key properties of 4-methyl-N-[4-(4-methylpiperidin-1-yl)phenyl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide?
4-methyl-N-[4-(4-methylpiperidin-1-yl)phenyl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide has a molecular weight of 398.58 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[4-(4-methylpiperidin-1-yl)phenyl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 110387166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).