2-[[3-[benzyl(methyl)amino]propylcarbamoylamino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid

C18H24N4O3S — CID 113232815

IUPAC2-[[3-[benzyl(methyl)amino]propylcarbamoylamino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(CNC(=O)NCCCN(C)Cc2ccccc2)sc1C(=O)O
InChIInChI=1S/C18H24N4O3S/c1-13-16(17(23)24)26-15(21-13)11-20-18(25)19-9-6-10-22(2)12-14-7-4-3-5-8-14/h3-5,7-8H,6,9-12H2,1-2H3,(H,23,24)(H2,19,20,25)
InChIKeyFNJSEIWYVRWEOM-UHFFFAOYSA-N
MW376.48 g/mol
LogP2.47
Rot. Bonds9

About 2-[[3-[benzyl(methyl)amino]propylcarbamoylamino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid

2-[[3-[benzyl(methyl)amino]propylcarbamoylamino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 113232815) has the molecular formula C18H24N4O3S and a molecular weight of 376.48 g/mol. Its IUPAC name is 2-[[3-[benzyl(methyl)amino]propylcarbamoylamino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[3-[benzyl(methyl)amino]propylcarbamoylamino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID113232815
Molecular FormulaC18H24N4O3S
Molecular Weight376.48 g/mol
Exact Mass376.16
IUPAC Name2-[[3-[benzyl(methyl)amino]propylcarbamoylamino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(CNC(=O)NCCCN(C)Cc2ccccc2)sc1C(=O)O
InChIInChI=1S/C18H24N4O3S/c1-13-16(17(23)24)26-15(21-13)11-20-18(25)19-9-6-10-22(2)12-14-7-4-3-5-8-14/h3-5,7-8H,6,9-12H2,1-2H3,(H,23,24)(H2,19,20,25)
InChIKeyFNJSEIWYVRWEOM-UHFFFAOYSA-N
XLogP2.47
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(dimethylaminocarbamoylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 83019638
4-methyl-2-[[(2-methylphenyl)carbamoylamino]methyl]-1,3-thiazole-5-carboxylic acid
CID 63630189
2-benzyl-N-[3-(dimethylamino)propyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 35534310
2-[(ethylcarbamoylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 63628145
2-[[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 63628853
1-[3-[benzyl(methyl)amino]propyl]-3-(2,2,2-trifluoroethyl)urea
CID 115582781
2-[(N-benzylanilino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 39160889
1-[3-[benzyl(methyl)amino]propyl]-3-tert-butylurea
CID 115573375
2-[(2-ethoxyethylcarbamoylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 63628503
4-methyl-2-[(1,3-thiazol-2-ylmethylcarbamoylamino)methyl]-1,3-thiazole-5-carboxylic acid
CID 63629709
4-methyl-2-[2-oxo-2-(2-phenylethylamino)ethyl]-1,3-thiazole-5-carboxylic acid
CID 9154413
4-methyl-2-[[(3-methylthiophene-2-carbonyl)amino]methyl]-1,3-thiazole-5-carboxylic acid
CID 63628129

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[benzyl(methyl)amino]propylcarbamoylamino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[[3-[benzyl(methyl)amino]propylcarbamoylamino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid (CID 113232815) is 2-[[3-[benzyl(methyl)amino]propylcarbamoylamino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[[3-[benzyl(methyl)amino]propylcarbamoylamino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[[3-[benzyl(methyl)amino]propylcarbamoylamino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid is Cc1nc(CNC(=O)NCCCN(C)Cc2ccccc2)sc1C(=O)O.
What is the InChIKey of 2-[[3-[benzyl(methyl)amino]propylcarbamoylamino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is FNJSEIWYVRWEOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O3S/c1-13-16(17(23)24)26-15(21-13)11-20-18(25)19-9-6-10-22(2)12-14-7-4-3-5-8-14/h3-5,7-8H,6,9-12H2,1-2H3,(H,23,24)(H2,19,20,25).
What are the key properties of 2-[[3-[benzyl(methyl)amino]propylcarbamoylamino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
2-[[3-[benzyl(methyl)amino]propylcarbamoylamino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 376.48 g/mol, XLogP of 2.47, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[benzyl(methyl)amino]propylcarbamoylamino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 113232815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).