N-[[4-(aminomethyl)phenyl]methyl]-4-methyl-1,3-thiazole-5-carboxamide

C13H15N3OS — CID 81090222

IUPACN-[[4-(aminomethyl)phenyl]methyl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCc1ncsc1C(=O)NCc1ccc(CN)cc1
InChIInChI=1S/C13H15N3OS/c1-9-12(18-8-16-9)13(17)15-7-11-4-2-10(6-14)3-5-11/h2-5,8H,6-7,14H2,1H3,(H,15,17)
InChIKeyDXPPXHNCIGCWAH-UHFFFAOYSA-N
MW261.35 g/mol
LogP1.84
Rot. Bonds4

About N-[[4-(aminomethyl)phenyl]methyl]-4-methyl-1,3-thiazole-5-carboxamide

N-[[4-(aminomethyl)phenyl]methyl]-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 81090222) has the molecular formula C13H15N3OS and a molecular weight of 261.35 g/mol. Its IUPAC name is N-[[4-(aminomethyl)phenyl]methyl]-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[[4-(aminomethyl)phenyl]methyl]-4-methyl-1,3-thiazole-5-carboxamide
PubChem CID81090222
Molecular FormulaC13H15N3OS
Molecular Weight261.35 g/mol
Exact Mass261.09
IUPAC NameN-[[4-(aminomethyl)phenyl]methyl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCc1ncsc1C(=O)NCc1ccc(CN)cc1
InChIInChI=1S/C13H15N3OS/c1-9-12(18-8-16-9)13(17)15-7-11-4-2-10(6-14)3-5-11/h2-5,8H,6-7,14H2,1H3,(H,15,17)
InChIKeyDXPPXHNCIGCWAH-UHFFFAOYSA-N
XLogP1.84
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-aminophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 60891064
N-[[3-(ethylcarbamoyl)phenyl]methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 60516181
4-methyl-N-[(6-methylpyrimidin-4-yl)methyl]-1,3-thiazole-5-carboxamide
CID 122263537
N-(2-amino-2-methylpropyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 81482463
N-[2-[[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 111131084
N-[(5-chlorothiophen-2-yl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 47208477
N-(2-amino-2-sulfanylideneethyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 61126703
N-[2-[(N-benzyl-N'-methylcarbamimidoyl)amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide
CID 110954335
N-[(4-bromothiophen-2-yl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 47291490
4-methyl-N-(2-methylprop-2-enyl)-1,3-thiazole-5-carboxamide
CID 114618761
N-butyl-4-methyl-1,3-thiazole-5-carboxamide
CID 110848200
N-(3-amino-2-hydroxy-3-oxopropyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 107260883

Frequently Asked Questions

What is the IUPAC name of N-[[4-(aminomethyl)phenyl]methyl]-4-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[[4-(aminomethyl)phenyl]methyl]-4-methyl-1,3-thiazole-5-carboxamide (CID 81090222) is N-[[4-(aminomethyl)phenyl]methyl]-4-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[[4-(aminomethyl)phenyl]methyl]-4-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[[4-(aminomethyl)phenyl]methyl]-4-methyl-1,3-thiazole-5-carboxamide is Cc1ncsc1C(=O)NCc1ccc(CN)cc1.
What is the InChIKey of N-[[4-(aminomethyl)phenyl]methyl]-4-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is DXPPXHNCIGCWAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3OS/c1-9-12(18-8-16-9)13(17)15-7-11-4-2-10(6-14)3-5-11/h2-5,8H,6-7,14H2,1H3,(H,15,17).
What are the key properties of N-[[4-(aminomethyl)phenyl]methyl]-4-methyl-1,3-thiazole-5-carboxamide?
N-[[4-(aminomethyl)phenyl]methyl]-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 261.35 g/mol, XLogP of 1.84, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(aminomethyl)phenyl]methyl]-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 81090222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).