4-[3-[methyl-[2-(1,3-thiazol-2-yl)propyl]amino]-3-oxopropyl]benzoic acid

C17H20N2O3S — CID 120550700

IUPAC4-[3-[methyl-[2-(1,3-thiazol-2-yl)propyl]amino]-3-oxopropyl]benzoic acid
SMILESCC(CN(C)C(=O)CCc1ccc(C(=O)O)cc1)c1nccs1
InChIInChI=1S/C17H20N2O3S/c1-12(16-18-9-10-23-16)11-19(2)15(20)8-5-13-3-6-14(7-4-13)17(21)22/h3-4,6-7,9-10,12H,5,8,11H2,1-2H3,(H,21,22)
InChIKeyNGTMBRJWNAHHSS-UHFFFAOYSA-N
MW332.43 g/mol
LogP3.04
Rot. Bonds7

About 4-[3-[methyl-[2-(1,3-thiazol-2-yl)propyl]amino]-3-oxopropyl]benzoic acid

4-[3-[methyl-[2-(1,3-thiazol-2-yl)propyl]amino]-3-oxopropyl]benzoic acid (PubChem CID 120550700) has the molecular formula C17H20N2O3S and a molecular weight of 332.43 g/mol. Its IUPAC name is 4-[3-[methyl-[2-(1,3-thiazol-2-yl)propyl]amino]-3-oxopropyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[methyl-[2-(1,3-thiazol-2-yl)propyl]amino]-3-oxopropyl]benzoic acid
PubChem CID120550700
Molecular FormulaC17H20N2O3S
Molecular Weight332.43 g/mol
Exact Mass332.12
IUPAC Name4-[3-[methyl-[2-(1,3-thiazol-2-yl)propyl]amino]-3-oxopropyl]benzoic acid
SMILESCC(CN(C)C(=O)CCc1ccc(C(=O)O)cc1)c1nccs1
InChIInChI=1S/C17H20N2O3S/c1-12(16-18-9-10-23-16)11-19(2)15(20)8-5-13-3-6-14(7-4-13)17(21)22/h3-4,6-7,9-10,12H,5,8,11H2,1-2H3,(H,21,22)
InChIKeyNGTMBRJWNAHHSS-UHFFFAOYSA-N
XLogP3.04
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[methyl-[2-(1,3-thiazol-2-yl)propyl]carbamoyl]pyridine-2-carboxylic acid
CID 120550709
N,3-dimethyl-4-morpholin-4-yl-N-[2-(1,3-thiazol-2-yl)propyl]benzamide
CID 166239851
N-methyl-4-(prop-2-enoylamino)-N-[2-(1,3-thiazol-2-yl)propyl]benzamide
CID 166404717
N,N-dimethyl-2-[[[methyl-[2-(1,3-thiazol-2-yl)propyl]amino]-(2-phenylethylamino)methylidene]amino]acetamide;hydroiodide
CID 110050141
1-methyl-1-[(2R)-2-(1,3-thiazol-2-yl)propyl]-3-[(2S)-2-thiophen-2-ylpropyl]urea
CID 97350993
4-[3-[2-(4-bromophenyl)ethyl-methylamino]-3-oxopropyl]benzoic acid
CID 119184024
4-[3-[cyclopropylmethyl(methyl)amino]-3-oxopropyl]benzoic acid
CID 119181808
4-[3-[(4-ethoxyphenyl)methyl-methylamino]-3-oxopropyl]benzoic acid
CID 119179429
3-[(2R)-but-3-en-2-yl]-1-methyl-1-[(2S)-2-(1,3-thiazol-2-yl)propyl]urea
CID 97351061
3-[3-(4-tert-butylphenyl)propanoyl-methylamino]-2-methylpropanoic acid
CID 119228484
N-(2-hydroxypropyl)-N-methyl-3-(4-methylphenyl)propanamide
CID 55061165
4-[3-[methyl-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]amino]-3-oxopropyl]benzoic acid
CID 119185214

Frequently Asked Questions

What is the IUPAC name of 4-[3-[methyl-[2-(1,3-thiazol-2-yl)propyl]amino]-3-oxopropyl]benzoic acid?
The IUPAC name of 4-[3-[methyl-[2-(1,3-thiazol-2-yl)propyl]amino]-3-oxopropyl]benzoic acid (CID 120550700) is 4-[3-[methyl-[2-(1,3-thiazol-2-yl)propyl]amino]-3-oxopropyl]benzoic acid.
What is the SMILES notation for 4-[3-[methyl-[2-(1,3-thiazol-2-yl)propyl]amino]-3-oxopropyl]benzoic acid?
The canonical SMILES for 4-[3-[methyl-[2-(1,3-thiazol-2-yl)propyl]amino]-3-oxopropyl]benzoic acid is CC(CN(C)C(=O)CCc1ccc(C(=O)O)cc1)c1nccs1.
What is the InChIKey of 4-[3-[methyl-[2-(1,3-thiazol-2-yl)propyl]amino]-3-oxopropyl]benzoic acid?
The InChIKey is NGTMBRJWNAHHSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3S/c1-12(16-18-9-10-23-16)11-19(2)15(20)8-5-13-3-6-14(7-4-13)17(21)22/h3-4,6-7,9-10,12H,5,8,11H2,1-2H3,(H,21,22).
What are the key properties of 4-[3-[methyl-[2-(1,3-thiazol-2-yl)propyl]amino]-3-oxopropyl]benzoic acid?
4-[3-[methyl-[2-(1,3-thiazol-2-yl)propyl]amino]-3-oxopropyl]benzoic acid has a molecular weight of 332.43 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[methyl-[2-(1,3-thiazol-2-yl)propyl]amino]-3-oxopropyl]benzoic acid is sourced from PubChem (CID 120550700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).