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

C12H13N3OS — CID 60891064

IUPACN-[(4-aminophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCc1ncsc1C(=O)NCc1ccc(N)cc1
InChIInChI=1S/C12H13N3OS/c1-8-11(17-7-15-8)12(16)14-6-9-2-4-10(13)5-3-9/h2-5,7H,6,13H2,1H3,(H,14,16)
InChIKeyDDZTUJUMSZCEFI-UHFFFAOYSA-N
MW247.32 g/mol
LogP1.96
Rot. Bonds3

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

N-[(4-aminophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 60891064) has the molecular formula C12H13N3OS and a molecular weight of 247.32 g/mol. Its IUPAC name is N-[(4-aminophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(4-aminophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
PubChem CID60891064
Molecular FormulaC12H13N3OS
Molecular Weight247.32 g/mol
Exact Mass247.08
IUPAC NameN-[(4-aminophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCc1ncsc1C(=O)NCc1ccc(N)cc1
InChIInChI=1S/C12H13N3OS/c1-8-11(17-7-15-8)12(16)14-6-9-2-4-10(13)5-3-9/h2-5,7H,6,13H2,1H3,(H,14,16)
InChIKeyDDZTUJUMSZCEFI-UHFFFAOYSA-N
XLogP1.96
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[[4-(aminomethyl)phenyl]methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 81090222
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-[[3-(ethylcarbamoyl)phenyl]methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 60516181
N-[(5-chlorothiophen-2-yl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 47208477
N-[(4-aminophenyl)methyl]-4-methyl-N-propyl-1,3-thiazole-5-carboxamide
CID 43459474
N-(2-amino-2-sulfanylideneethyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 61126703
4-methyl-N-[(6-methylpyrimidin-4-yl)methyl]-1,3-thiazole-5-carboxamide
CID 122263537
N-[2-[(N-benzyl-N'-methylcarbamimidoyl)amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide
CID 110954335
N-[(4-aminophenyl)methyl]-3-methoxythiophene-2-carboxamide
CID 81116990
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

Frequently Asked Questions

What is the IUPAC name of N-[(4-aminophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[(4-aminophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide (CID 60891064) is N-[(4-aminophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[(4-aminophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[(4-aminophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide is Cc1ncsc1C(=O)NCc1ccc(N)cc1.
What is the InChIKey of N-[(4-aminophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is DDZTUJUMSZCEFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3OS/c1-8-11(17-7-15-8)12(16)14-6-9-2-4-10(13)5-3-9/h2-5,7H,6,13H2,1H3,(H,14,16).
What are the key properties of N-[(4-aminophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide?
N-[(4-aminophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 247.32 g/mol, XLogP of 1.96, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-aminophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 60891064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).