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

C18H20N2O3S — CID 166253613

IUPAC2-[[[2-(2-cyclopentyl-1,3-thiazol-4-yl)acetyl]amino]methyl]benzoic acid
SMILESO=C(Cc1csc(C2CCCC2)n1)NCc1ccccc1C(=O)O
InChIInChI=1S/C18H20N2O3S/c21-16(19-10-13-7-3-4-8-15(13)18(22)23)9-14-11-24-17(20-14)12-5-1-2-6-12/h3-4,7-8,11-12H,1-2,5-6,9-10H2,(H,19,21)(H,22,23)
InChIKeyGUKVAMINWRVQFW-UHFFFAOYSA-N
MW344.44 g/mol
LogP3.36
Rot. Bonds6

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

2-[[[2-(2-cyclopentyl-1,3-thiazol-4-yl)acetyl]amino]methyl]benzoic acid (PubChem CID 166253613) has the molecular formula C18H20N2O3S and a molecular weight of 344.44 g/mol. Its IUPAC name is 2-[[[2-(2-cyclopentyl-1,3-thiazol-4-yl)acetyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[[2-(2-cyclopentyl-1,3-thiazol-4-yl)acetyl]amino]methyl]benzoic acid
PubChem CID166253613
Molecular FormulaC18H20N2O3S
Molecular Weight344.44 g/mol
Exact Mass344.12
IUPAC Name2-[[[2-(2-cyclopentyl-1,3-thiazol-4-yl)acetyl]amino]methyl]benzoic acid
SMILESO=C(Cc1csc(C2CCCC2)n1)NCc1ccccc1C(=O)O
InChIInChI=1S/C18H20N2O3S/c21-16(19-10-13-7-3-4-8-15(13)18(22)23)9-14-11-24-17(20-14)12-5-1-2-6-12/h3-4,7-8,11-12H,1-2,5-6,9-10H2,(H,19,21)(H,22,23)
InChIKeyGUKVAMINWRVQFW-UHFFFAOYSA-N
XLogP3.36
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[[2-(2-cyclopentyl-1,3-thiazol-4-yl)acetyl]amino]methyl]benzoic acid?
The IUPAC name of 2-[[[2-(2-cyclopentyl-1,3-thiazol-4-yl)acetyl]amino]methyl]benzoic acid (CID 166253613) is 2-[[[2-(2-cyclopentyl-1,3-thiazol-4-yl)acetyl]amino]methyl]benzoic acid.
What is the SMILES notation for 2-[[[2-(2-cyclopentyl-1,3-thiazol-4-yl)acetyl]amino]methyl]benzoic acid?
The canonical SMILES for 2-[[[2-(2-cyclopentyl-1,3-thiazol-4-yl)acetyl]amino]methyl]benzoic acid is O=C(Cc1csc(C2CCCC2)n1)NCc1ccccc1C(=O)O.
What is the InChIKey of 2-[[[2-(2-cyclopentyl-1,3-thiazol-4-yl)acetyl]amino]methyl]benzoic acid?
The InChIKey is GUKVAMINWRVQFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3S/c21-16(19-10-13-7-3-4-8-15(13)18(22)23)9-14-11-24-17(20-14)12-5-1-2-6-12/h3-4,7-8,11-12H,1-2,5-6,9-10H2,(H,19,21)(H,22,23).
What are the key properties of 2-[[[2-(2-cyclopentyl-1,3-thiazol-4-yl)acetyl]amino]methyl]benzoic acid?
2-[[[2-(2-cyclopentyl-1,3-thiazol-4-yl)acetyl]amino]methyl]benzoic acid has a molecular weight of 344.44 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-(2-cyclopentyl-1,3-thiazol-4-yl)acetyl]amino]methyl]benzoic acid is sourced from PubChem (CID 166253613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).