2-[[2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl-methylamino]acetyl]amino]benzoic acid

C16H19N3O3S — CID 166268168

IUPAC2-[[2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl-methylamino]acetyl]amino]benzoic acid
SMILESCc1nc(C)c(CN(C)CC(=O)Nc2ccccc2C(=O)O)s1
InChIInChI=1S/C16H19N3O3S/c1-10-14(23-11(2)17-10)8-19(3)9-15(20)18-13-7-5-4-6-12(13)16(21)22/h4-7H,8-9H2,1-3H3,(H,18,20)(H,21,22)
InChIKeyBNZKSWLORITJIC-UHFFFAOYSA-N
MW333.41 g/mol
LogP2.53
Rot. Bonds6

About 2-[[2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl-methylamino]acetyl]amino]benzoic acid

2-[[2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl-methylamino]acetyl]amino]benzoic acid (PubChem CID 166268168) has the molecular formula C16H19N3O3S and a molecular weight of 333.41 g/mol. Its IUPAC name is 2-[[2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl-methylamino]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl-methylamino]acetyl]amino]benzoic acid
PubChem CID166268168
Molecular FormulaC16H19N3O3S
Molecular Weight333.41 g/mol
Exact Mass333.11
IUPAC Name2-[[2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl-methylamino]acetyl]amino]benzoic acid
SMILESCc1nc(C)c(CN(C)CC(=O)Nc2ccccc2C(=O)O)s1
InChIInChI=1S/C16H19N3O3S/c1-10-14(23-11(2)17-10)8-19(3)9-15(20)18-13-7-5-4-6-12(13)16(21)22/h4-7H,8-9H2,1-3H3,(H,18,20)(H,21,22)
InChIKeyBNZKSWLORITJIC-UHFFFAOYSA-N
XLogP2.53
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]amino]benzoic acid
CID 63837681
2-[[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]acetyl]amino]benzamide
CID 18136049
2-[[2-[2,3-dihydro-1-benzofuran-7-ylmethyl(methyl)amino]acetyl]amino]benzoic acid
CID 166268160
N-(2-acetylphenyl)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]acetamide
CID 9436860
N-(4-methoxyphenyl)-2-[[2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]acetyl]amino]benzamide
CID 9434073
2-[[2-[(2-fluorophenyl)methyl-methylamino]acetyl]amino]-N-phenylbenzamide
CID 2474016
2-[[2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]acetyl]amino]-N-(3-methylphenyl)benzamide
CID 8804593
2-[benzyl(methyl)amino]-N-naphthalen-1-ylacetamide
CID 8901088
ethyl 2-[[2-[(2-chlorophenyl)methyl-methylamino]acetyl]amino]benzoate
CID 2442863
2-[[2-[(4-methoxyphenyl)methyl-methylamino]acetyl]amino]benzamide
CID 18135121
2-[[2-[(1,5-dimethylpyrazol-4-yl)methyl-methylamino]acetyl]amino]benzamide
CID 22196447
2-[[2-[[2-(4-methoxyanilino)-2-oxoethyl]-methylamino]acetyl]amino]-N-phenylbenzamide
CID 2658446

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl-methylamino]acetyl]amino]benzoic acid?
The IUPAC name of 2-[[2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl-methylamino]acetyl]amino]benzoic acid (CID 166268168) is 2-[[2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl-methylamino]acetyl]amino]benzoic acid.
What is the SMILES notation for 2-[[2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl-methylamino]acetyl]amino]benzoic acid?
The canonical SMILES for 2-[[2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl-methylamino]acetyl]amino]benzoic acid is Cc1nc(C)c(CN(C)CC(=O)Nc2ccccc2C(=O)O)s1.
What is the InChIKey of 2-[[2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl-methylamino]acetyl]amino]benzoic acid?
The InChIKey is BNZKSWLORITJIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3S/c1-10-14(23-11(2)17-10)8-19(3)9-15(20)18-13-7-5-4-6-12(13)16(21)22/h4-7H,8-9H2,1-3H3,(H,18,20)(H,21,22).
What are the key properties of 2-[[2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl-methylamino]acetyl]amino]benzoic acid?
2-[[2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl-methylamino]acetyl]amino]benzoic acid has a molecular weight of 333.41 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl-methylamino]acetyl]amino]benzoic acid is sourced from PubChem (CID 166268168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).