2-(aminomethyl)-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3-thiazole-4-carboxamide

C17H23N5OS — CID 119902608

IUPAC2-(aminomethyl)-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3-thiazole-4-carboxamide
SMILESCN1CCN(Cc2cccc(NC(=O)c3csc(CN)n3)c2)CC1
InChIInChI=1S/C17H23N5OS/c1-21-5-7-22(8-6-21)11-13-3-2-4-14(9-13)19-17(23)15-12-24-16(10-18)20-15/h2-4,9,12H,5-8,10-11,18H2,1H3,(H,19,23)
InChIKeyLUUSLLBIRQFIBU-UHFFFAOYSA-N
MW345.47 g/mol
LogP1.60
Rot. Bonds5

About 2-(aminomethyl)-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3-thiazole-4-carboxamide

2-(aminomethyl)-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3-thiazole-4-carboxamide (PubChem CID 119902608) has the molecular formula C17H23N5OS and a molecular weight of 345.47 g/mol. Its IUPAC name is 2-(aminomethyl)-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(aminomethyl)-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3-thiazole-4-carboxamide
PubChem CID119902608
Molecular FormulaC17H23N5OS
Molecular Weight345.47 g/mol
Exact Mass345.16
IUPAC Name2-(aminomethyl)-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3-thiazole-4-carboxamide
SMILESCN1CCN(Cc2cccc(NC(=O)c3csc(CN)n3)c2)CC1
InChIInChI=1S/C17H23N5OS/c1-21-5-7-22(8-6-21)11-13-3-2-4-14(9-13)19-17(23)15-12-24-16(10-18)20-15/h2-4,9,12H,5-8,10-11,18H2,1H3,(H,19,23)
InChIKeyLUUSLLBIRQFIBU-UHFFFAOYSA-N
XLogP1.60
TPSA74.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2-aminoethyl)-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3-thiazole-4-carboxamide;trihydrochloride
CID 120647909
2-(aminomethyl)-N-[3-(thiomorpholin-4-ylmethyl)phenyl]-1,3-thiazole-4-carboxamide;dihydrochloride
CID 119869794
2-(aminomethyl)-N-[3-[(4-carbamoylpiperidin-1-yl)methyl]phenyl]-1,3-thiazole-4-carboxamide;dihydrochloride
CID 119853111
2-(aminomethyl)-N-[4-(morpholin-4-ylmethyl)phenyl]-1,3-thiazole-4-carboxamide
CID 119832087
2-(aminomethyl)-N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazole-4-carboxamide
CID 119872753
2-(aminomethyl)-N-(3-ethoxyphenyl)-1,3-thiazole-4-carboxamide
CID 66378221
4-amino-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]butanamide
CID 119902624
2-(aminomethyl)-N-[3-(thiomorpholine-4-carbonyl)phenyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 119759636
2-(4-methyl-2-oxo-1,3-thiazol-3-yl)-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]acetamide
CID 86839413
2-(aminomethyl)-N-pyridin-4-yl-1,3-thiazole-4-carboxamide
CID 66378569
2-amino-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-phenylpropanamide
CID 119902578
2-(aminomethyl)-N-[3-(2-methylpropoxy)phenyl]-1,3-thiazole-4-carboxamide
CID 66377258

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(aminomethyl)-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3-thiazole-4-carboxamide (CID 119902608) is 2-(aminomethyl)-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(aminomethyl)-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(aminomethyl)-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3-thiazole-4-carboxamide is CN1CCN(Cc2cccc(NC(=O)c3csc(CN)n3)c2)CC1.
What is the InChIKey of 2-(aminomethyl)-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3-thiazole-4-carboxamide?
The InChIKey is LUUSLLBIRQFIBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5OS/c1-21-5-7-22(8-6-21)11-13-3-2-4-14(9-13)19-17(23)15-12-24-16(10-18)20-15/h2-4,9,12H,5-8,10-11,18H2,1H3,(H,19,23).
What are the key properties of 2-(aminomethyl)-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3-thiazole-4-carboxamide?
2-(aminomethyl)-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3-thiazole-4-carboxamide has a molecular weight of 345.47 g/mol, XLogP of 1.60, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 119902608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).