N-[[4-(1-amino-3-methyliminoprop-1-en-2-yl)phenyl]methyl]-2-ethynyl-1,3-thiazole-4-carboxamide

C17H16N4OS — CID 174011259

IUPACN-[[4-(1-amino-3-methyliminoprop-1-en-2-yl)phenyl]methyl]-2-ethynyl-1,3-thiazole-4-carboxamide
SMILESC#Cc1nc(C(=O)NCc2ccc(C(=CN)/C=N/C)cc2)cs1
InChIInChI=1S/C17H16N4OS/c1-3-16-21-15(11-23-16)17(22)20-9-12-4-6-13(7-5-12)14(8-18)10-19-2/h1,4-8,10-11H,9,18H2,2H3,(H,20,22)/b14-8?,19-10+
InChIKeyNTKQFQKAKODTKV-XQQIOWMPSA-N
MW324.41 g/mol
LogP2.05
Rot. Bonds5

About N-[[4-(1-amino-3-methyliminoprop-1-en-2-yl)phenyl]methyl]-2-ethynyl-1,3-thiazole-4-carboxamide

N-[[4-(1-amino-3-methyliminoprop-1-en-2-yl)phenyl]methyl]-2-ethynyl-1,3-thiazole-4-carboxamide (PubChem CID 174011259) has the molecular formula C17H16N4OS and a molecular weight of 324.41 g/mol. Its IUPAC name is N-[[4-(1-amino-3-methyliminoprop-1-en-2-yl)phenyl]methyl]-2-ethynyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[[4-(1-amino-3-methyliminoprop-1-en-2-yl)phenyl]methyl]-2-ethynyl-1,3-thiazole-4-carboxamide
PubChem CID174011259
Molecular FormulaC17H16N4OS
Molecular Weight324.41 g/mol
Exact Mass324.10
IUPAC NameN-[[4-(1-amino-3-methyliminoprop-1-en-2-yl)phenyl]methyl]-2-ethynyl-1,3-thiazole-4-carboxamide
SMILESC#Cc1nc(C(=O)NCc2ccc(C(=CN)/C=N/C)cc2)cs1
InChIInChI=1S/C17H16N4OS/c1-3-16-21-15(11-23-16)17(22)20-9-12-4-6-13(7-5-12)14(8-18)10-19-2/h1,4-8,10-11H,9,18H2,2H3,(H,20,22)/b14-8?,19-10+
InChIKeyNTKQFQKAKODTKV-XQQIOWMPSA-N
XLogP2.05
TPSA80.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-ethynyl-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide
CID 163387836
2-methylsulfanyl-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]-1,3-thiazole-4-carboxamide
CID 118770644
methyl 4-[[(2-phenyl-1,3-thiazole-4-carbonyl)amino]methyl]benzoate
CID 55386593
N-[(4-fluorophenyl)methyl]-2-methyl-1,3-thiazole-4-carboxamide
CID 47443309
N-[[4-(dimethylamino)phenyl]methyl]-2-methyl-1,3-thiazole-4-carboxamide
CID 47443698
4-N-[(4-methoxyphenyl)methyl]-1,3-thiazole-2,4-dicarboxamide
CID 53158291
2-(2-aminoethyl)-N-[(4-tert-butylphenyl)methyl]-1,3-thiazole-4-carboxamide
CID 120620358
2-(2-aminoethyl)-N-[[4-(butylcarbamoyl)phenyl]methyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 120623733
2-[(E)-1-amino-3-pyridin-4-yliminoprop-1-en-2-yl]-N-propyl-1,3-thiazole-4-carboxamide
CID 176630345
2-(2-aminoethyl)-N-[[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]methyl]-1,3-thiazole-4-carboxamide
CID 120646535
methyl 4-[[[2-(furan-2-yl)-1,3-thiazole-4-carbonyl]amino]methyl]benzoate
CID 38021103
2-(aminomethyl)-N-[(6-methyl-3-pyridinyl)methyl]-1,3-thiazole-4-carboxamide
CID 66380424

Frequently Asked Questions

What is the IUPAC name of N-[[4-(1-amino-3-methyliminoprop-1-en-2-yl)phenyl]methyl]-2-ethynyl-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[[4-(1-amino-3-methyliminoprop-1-en-2-yl)phenyl]methyl]-2-ethynyl-1,3-thiazole-4-carboxamide (CID 174011259) is N-[[4-(1-amino-3-methyliminoprop-1-en-2-yl)phenyl]methyl]-2-ethynyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[[4-(1-amino-3-methyliminoprop-1-en-2-yl)phenyl]methyl]-2-ethynyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[[4-(1-amino-3-methyliminoprop-1-en-2-yl)phenyl]methyl]-2-ethynyl-1,3-thiazole-4-carboxamide is C#Cc1nc(C(=O)NCc2ccc(C(=CN)/C=N/C)cc2)cs1.
What is the InChIKey of N-[[4-(1-amino-3-methyliminoprop-1-en-2-yl)phenyl]methyl]-2-ethynyl-1,3-thiazole-4-carboxamide?
The InChIKey is NTKQFQKAKODTKV-XQQIOWMPSA-N. The full InChI is InChI=1S/C17H16N4OS/c1-3-16-21-15(11-23-16)17(22)20-9-12-4-6-13(7-5-12)14(8-18)10-19-2/h1,4-8,10-11H,9,18H2,2H3,(H,20,22)/b14-8?,19-10+.
What are the key properties of N-[[4-(1-amino-3-methyliminoprop-1-en-2-yl)phenyl]methyl]-2-ethynyl-1,3-thiazole-4-carboxamide?
N-[[4-(1-amino-3-methyliminoprop-1-en-2-yl)phenyl]methyl]-2-ethynyl-1,3-thiazole-4-carboxamide has a molecular weight of 324.41 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(1-amino-3-methyliminoprop-1-en-2-yl)phenyl]methyl]-2-ethynyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 174011259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).