2-(aminomethyl)-N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazole-4-carboxamide

C18H23N5O2S — CID 119872753

IUPAC2-(aminomethyl)-N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazole-4-carboxamide
SMILESNCc1nc(C(=O)NCC(=O)N2CCN(Cc3ccccc3)CC2)cs1
InChIInChI=1S/C18H23N5O2S/c19-10-16-21-15(13-26-16)18(25)20-11-17(24)23-8-6-22(7-9-23)12-14-4-2-1-3-5-14/h1-5,13H,6-12,19H2,(H,20,25)
InChIKeyVVBXXOKNGNUXCP-UHFFFAOYSA-N
MW373.48 g/mol
LogP0.68
Rot. Bonds6

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

2-(aminomethyl)-N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazole-4-carboxamide (PubChem CID 119872753) has the molecular formula C18H23N5O2S and a molecular weight of 373.48 g/mol. Its IUPAC name is 2-(aminomethyl)-N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(aminomethyl)-N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazole-4-carboxamide
PubChem CID119872753
Molecular FormulaC18H23N5O2S
Molecular Weight373.48 g/mol
Exact Mass373.16
IUPAC Name2-(aminomethyl)-N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazole-4-carboxamide
SMILESNCc1nc(C(=O)NCC(=O)N2CCN(Cc3ccccc3)CC2)cs1
InChIInChI=1S/C18H23N5O2S/c19-10-16-21-15(13-26-16)18(25)20-11-17(24)23-8-6-22(7-9-23)12-14-4-2-1-3-5-14/h1-5,13H,6-12,19H2,(H,20,25)
InChIKeyVVBXXOKNGNUXCP-UHFFFAOYSA-N
XLogP0.68
TPSA91.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.48
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(aminomethyl)-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazole-4-carboxamide;dihydrochloride
CID 119874778
N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]benzamide
CID 2095623
2-(aminomethyl)-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide;dihydrochloride
CID 119835012
1-amino-N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]cyclopropane-1-carboxamide
CID 119872708
2-(aminomethyl)-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3-thiazole-4-carboxamide
CID 119902608
2-[(4-benzylpiperazin-1-yl)methyl]-N-butan-2-yl-1,3-thiazole-4-carboxamide
CID 46056114
3-amino-N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-methylbutanamide
CID 120503600
2-[(4-benzylpiperazin-1-yl)methyl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide
CID 46056119
2-(2-aminoethyl)-N-[(1-benzylpiperidin-4-yl)methyl]-1,3-thiazole-4-carboxamide;dihydrochloride
CID 120645364
(2R)-2-amino-N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]propanamide
CID 119872740
N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]naphthalene-2-carboxamide
CID 27671411
4-chloro-N-[2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]pyridine-2-carboxamide
CID 9183391

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(aminomethyl)-N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazole-4-carboxamide (CID 119872753) is 2-(aminomethyl)-N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(aminomethyl)-N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(aminomethyl)-N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazole-4-carboxamide is NCc1nc(C(=O)NCC(=O)N2CCN(Cc3ccccc3)CC2)cs1.
What is the InChIKey of 2-(aminomethyl)-N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazole-4-carboxamide?
The InChIKey is VVBXXOKNGNUXCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O2S/c19-10-16-21-15(13-26-16)18(25)20-11-17(24)23-8-6-22(7-9-23)12-14-4-2-1-3-5-14/h1-5,13H,6-12,19H2,(H,20,25).
What are the key properties of 2-(aminomethyl)-N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazole-4-carboxamide?
2-(aminomethyl)-N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazole-4-carboxamide has a molecular weight of 373.48 g/mol, XLogP of 0.68, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 119872753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).