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

C20H28N4OS — CID 46056114

IUPAC2-[(4-benzylpiperazin-1-yl)methyl]-N-butan-2-yl-1,3-thiazole-4-carboxamide
SMILESCCC(C)NC(=O)c1csc(CN2CCN(Cc3ccccc3)CC2)n1
InChIInChI=1S/C20H28N4OS/c1-3-16(2)21-20(25)18-15-26-19(22-18)14-24-11-9-23(10-12-24)13-17-7-5-4-6-8-17/h4-8,15-16H,3,9-14H2,1-2H3,(H,21,25)
InChIKeyRYDGGABKBSBKOC-UHFFFAOYSA-N
MW372.54 g/mol
LogP2.99
Rot. Bonds7

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

2-[(4-benzylpiperazin-1-yl)methyl]-N-butan-2-yl-1,3-thiazole-4-carboxamide (PubChem CID 46056114) has the molecular formula C20H28N4OS and a molecular weight of 372.54 g/mol. Its IUPAC name is 2-[(4-benzylpiperazin-1-yl)methyl]-N-butan-2-yl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[(4-benzylpiperazin-1-yl)methyl]-N-butan-2-yl-1,3-thiazole-4-carboxamide
PubChem CID46056114
Molecular FormulaC20H28N4OS
Molecular Weight372.54 g/mol
Exact Mass372.20
IUPAC Name2-[(4-benzylpiperazin-1-yl)methyl]-N-butan-2-yl-1,3-thiazole-4-carboxamide
SMILESCCC(C)NC(=O)c1csc(CN2CCN(Cc3ccccc3)CC2)n1
InChIInChI=1S/C20H28N4OS/c1-3-16(2)21-20(25)18-15-26-19(22-18)14-24-11-9-23(10-12-24)13-17-7-5-4-6-8-17/h4-8,15-16H,3,9-14H2,1-2H3,(H,21,25)
InChIKeyRYDGGABKBSBKOC-UHFFFAOYSA-N
XLogP2.99
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.54
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-butan-2-yl-2-[(4-phenylpiperazin-1-yl)methyl]-1,3-thiazole-4-carboxamide
CID 46056232
N-[(2S)-butan-2-yl]-2-(phenoxymethyl)-1,3-thiazole-4-carboxamide
CID 93158707
2-[(4-benzylpiperazin-1-yl)methyl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide
CID 46056119
2-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-N-(1-phenylethyl)-1,3-thiazole-4-carboxamide
CID 46043725
2-[(4-benzylpiperidin-1-yl)methyl]-N-ethyl-1,3-thiazole-4-carboxamide
CID 46043708
2-(aminomethyl)-N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazole-4-carboxamide
CID 119872753
N-[(2S)-1-aminopropan-2-yl]-2-benzyl-1,3-thiazole-4-carboxamide
CID 120508270
N-butan-2-yl-2-[(2-chlorophenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 46003169
N-butan-2-yl-2-(phenylcarbamoylamino)-1,3-thiazole-4-carboxamide
CID 16948151
2-benzyl-N-propan-2-yl-1,3-thiazole-4-carboxamide
CID 38766578
2-(2-aminoethyl)-N-butan-2-yl-1,3-thiazole-4-carboxamide
CID 66374744
N-(4-methylphenyl)-2-[(4-phenylpiperazin-1-yl)methyl]-1,3-thiazole-4-carboxamide
CID 46056237

Frequently Asked Questions

What is the IUPAC name of 2-[(4-benzylpiperazin-1-yl)methyl]-N-butan-2-yl-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[(4-benzylpiperazin-1-yl)methyl]-N-butan-2-yl-1,3-thiazole-4-carboxamide (CID 46056114) is 2-[(4-benzylpiperazin-1-yl)methyl]-N-butan-2-yl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[(4-benzylpiperazin-1-yl)methyl]-N-butan-2-yl-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[(4-benzylpiperazin-1-yl)methyl]-N-butan-2-yl-1,3-thiazole-4-carboxamide is CCC(C)NC(=O)c1csc(CN2CCN(Cc3ccccc3)CC2)n1.
What is the InChIKey of 2-[(4-benzylpiperazin-1-yl)methyl]-N-butan-2-yl-1,3-thiazole-4-carboxamide?
The InChIKey is RYDGGABKBSBKOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4OS/c1-3-16(2)21-20(25)18-15-26-19(22-18)14-24-11-9-23(10-12-24)13-17-7-5-4-6-8-17/h4-8,15-16H,3,9-14H2,1-2H3,(H,21,25).
What are the key properties of 2-[(4-benzylpiperazin-1-yl)methyl]-N-butan-2-yl-1,3-thiazole-4-carboxamide?
2-[(4-benzylpiperazin-1-yl)methyl]-N-butan-2-yl-1,3-thiazole-4-carboxamide has a molecular weight of 372.54 g/mol, XLogP of 2.99, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-benzylpiperazin-1-yl)methyl]-N-butan-2-yl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 46056114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).