2-[(4-benzylpiperazin-1-yl)methyl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide

C22H25N5OS — CID 46056119

IUPAC2-[(4-benzylpiperazin-1-yl)methyl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide
SMILESO=C(NCc1cccnc1)c1csc(CN2CCN(Cc3ccccc3)CC2)n1
InChIInChI=1S/C22H25N5OS/c28-22(24-14-19-7-4-8-23-13-19)20-17-29-21(25-20)16-27-11-9-26(10-12-27)15-18-5-2-1-3-6-18/h1-8,13,17H,9-12,14-16H2,(H,24,28)
InChIKeyJUPAUWNQPBTMFR-UHFFFAOYSA-N
MW407.54 g/mol
LogP2.79
Rot. Bonds7

About 2-[(4-benzylpiperazin-1-yl)methyl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide

2-[(4-benzylpiperazin-1-yl)methyl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide (PubChem CID 46056119) has the molecular formula C22H25N5OS and a molecular weight of 407.54 g/mol. Its IUPAC name is 2-[(4-benzylpiperazin-1-yl)methyl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[(4-benzylpiperazin-1-yl)methyl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide
PubChem CID46056119
Molecular FormulaC22H25N5OS
Molecular Weight407.54 g/mol
Exact Mass407.18
IUPAC Name2-[(4-benzylpiperazin-1-yl)methyl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide
SMILESO=C(NCc1cccnc1)c1csc(CN2CCN(Cc3ccccc3)CC2)n1
InChIInChI=1S/C22H25N5OS/c28-22(24-14-19-7-4-8-23-13-19)20-17-29-21(25-20)16-27-11-9-26(10-12-27)15-18-5-2-1-3-6-18/h1-8,13,17H,9-12,14-16H2,(H,24,28)
InChIKeyJUPAUWNQPBTMFR-UHFFFAOYSA-N
XLogP2.79
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide
CID 46056159
N-benzyl-2-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-1,3-thiazole-4-carboxamide
CID 46162321
2-anilino-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide
CID 30860119
N-benzyl-2-(pyridin-3-ylmethylamino)-1,3-thiazole-4-carboxamide
CID 117089108
2-[(4-benzylpiperazin-1-yl)methyl]-N-butan-2-yl-1,3-thiazole-4-carboxamide
CID 46056114
1-benzyl-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 3404052
2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide
CID 5000986
2-propan-2-yl-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide
CID 110694215
2-(aminomethyl)-N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazole-4-carboxamide
CID 119872753
2-[4-(4-chlorophenyl)piperazin-1-yl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide
CID 53200939
N-(pyridin-3-ylmethyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-1,3-thiazole-4-carboxamide
CID 117080115
6-(pyridin-3-ylmethylcarbamoyl)pyridine-2-carboxylic acid
CID 43558442

Frequently Asked Questions

What is the IUPAC name of 2-[(4-benzylpiperazin-1-yl)methyl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[(4-benzylpiperazin-1-yl)methyl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide (CID 46056119) is 2-[(4-benzylpiperazin-1-yl)methyl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[(4-benzylpiperazin-1-yl)methyl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[(4-benzylpiperazin-1-yl)methyl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide is O=C(NCc1cccnc1)c1csc(CN2CCN(Cc3ccccc3)CC2)n1.
What is the InChIKey of 2-[(4-benzylpiperazin-1-yl)methyl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide?
The InChIKey is JUPAUWNQPBTMFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5OS/c28-22(24-14-19-7-4-8-23-13-19)20-17-29-21(25-20)16-27-11-9-26(10-12-27)15-18-5-2-1-3-6-18/h1-8,13,17H,9-12,14-16H2,(H,24,28).
What are the key properties of 2-[(4-benzylpiperazin-1-yl)methyl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide?
2-[(4-benzylpiperazin-1-yl)methyl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide has a molecular weight of 407.54 g/mol, XLogP of 2.79, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-benzylpiperazin-1-yl)methyl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 46056119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).