4-[[[(5-ethyl-1,3-thiazol-2-yl)methyl-methylcarbamoyl]amino]methyl]benzoic acid

C16H19N3O3S — CID 122020351

IUPAC4-[[[(5-ethyl-1,3-thiazol-2-yl)methyl-methylcarbamoyl]amino]methyl]benzoic acid
SMILESCCc1cnc(CN(C)C(=O)NCc2ccc(C(=O)O)cc2)s1
InChIInChI=1S/C16H19N3O3S/c1-3-13-9-17-14(23-13)10-19(2)16(22)18-8-11-4-6-12(7-5-11)15(20)21/h4-7,9H,3,8,10H2,1-2H3,(H,18,22)(H,20,21)
InChIKeyXFGDGFQSBFWNMW-UHFFFAOYSA-N
MW333.41 g/mol
LogP2.75
Rot. Bonds6

About 4-[[[(5-ethyl-1,3-thiazol-2-yl)methyl-methylcarbamoyl]amino]methyl]benzoic acid

4-[[[(5-ethyl-1,3-thiazol-2-yl)methyl-methylcarbamoyl]amino]methyl]benzoic acid (PubChem CID 122020351) has the molecular formula C16H19N3O3S and a molecular weight of 333.41 g/mol. Its IUPAC name is 4-[[[(5-ethyl-1,3-thiazol-2-yl)methyl-methylcarbamoyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[(5-ethyl-1,3-thiazol-2-yl)methyl-methylcarbamoyl]amino]methyl]benzoic acid
PubChem CID122020351
Molecular FormulaC16H19N3O3S
Molecular Weight333.41 g/mol
Exact Mass333.11
IUPAC Name4-[[[(5-ethyl-1,3-thiazol-2-yl)methyl-methylcarbamoyl]amino]methyl]benzoic acid
SMILESCCc1cnc(CN(C)C(=O)NCc2ccc(C(=O)O)cc2)s1
InChIInChI=1S/C16H19N3O3S/c1-3-13-9-17-14(23-13)10-19(2)16(22)18-8-11-4-6-12(7-5-11)15(20)21/h4-7,9H,3,8,10H2,1-2H3,(H,18,22)(H,20,21)
InChIKeyXFGDGFQSBFWNMW-UHFFFAOYSA-N
XLogP2.75
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[[(5-ethyl-1,3-thiazol-2-yl)methyl-methylcarbamoyl]amino]methyl]benzoic acid with MolForge

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Related Compounds

1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1-methyl-3-[(2-methylpyrimidin-4-yl)methyl]urea
CID 71865035
3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1-methylurea
CID 71981692
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-1-methylurea
CID 71981476
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-(4-hydroxy-2,2-dimethylpentyl)-1-methylurea
CID 111619012
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[2-(3-hydroxyphenyl)ethyl]-1-methylurea
CID 71864840
3-[[(5-ethyl-1,3-thiazol-2-yl)methyl-methylcarbamoyl]amino]-N,N-dimethylbenzamide
CID 71865083
4-[[[2-hydroxyethyl(methyl)carbamoyl]amino]methyl]benzoic acid
CID 61204270
2-amino-N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N-methyl-2-phenylpropanamide;dihydrochloride
CID 120597348
4-[[[methyl(2-methylbutyl)carbamoyl]amino]methyl]benzoic acid
CID 61197404
4-(5-ethyl-1,3-thiazol-2-yl)benzoic acid
CID 62651340
4-[[[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide
CID 111534178
4-[[[methyl(oxan-4-ylmethyl)carbamoyl]amino]methyl]benzoic acid
CID 119068665

Frequently Asked Questions

What is the IUPAC name of 4-[[[(5-ethyl-1,3-thiazol-2-yl)methyl-methylcarbamoyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[(5-ethyl-1,3-thiazol-2-yl)methyl-methylcarbamoyl]amino]methyl]benzoic acid (CID 122020351) is 4-[[[(5-ethyl-1,3-thiazol-2-yl)methyl-methylcarbamoyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[(5-ethyl-1,3-thiazol-2-yl)methyl-methylcarbamoyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[(5-ethyl-1,3-thiazol-2-yl)methyl-methylcarbamoyl]amino]methyl]benzoic acid is CCc1cnc(CN(C)C(=O)NCc2ccc(C(=O)O)cc2)s1.
What is the InChIKey of 4-[[[(5-ethyl-1,3-thiazol-2-yl)methyl-methylcarbamoyl]amino]methyl]benzoic acid?
The InChIKey is XFGDGFQSBFWNMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3S/c1-3-13-9-17-14(23-13)10-19(2)16(22)18-8-11-4-6-12(7-5-11)15(20)21/h4-7,9H,3,8,10H2,1-2H3,(H,18,22)(H,20,21).
What are the key properties of 4-[[[(5-ethyl-1,3-thiazol-2-yl)methyl-methylcarbamoyl]amino]methyl]benzoic acid?
4-[[[(5-ethyl-1,3-thiazol-2-yl)methyl-methylcarbamoyl]amino]methyl]benzoic acid has a molecular weight of 333.41 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(5-ethyl-1,3-thiazol-2-yl)methyl-methylcarbamoyl]amino]methyl]benzoic acid is sourced from PubChem (CID 122020351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).