4-[2-[ethoxycarbonyl(piperidin-4-yl)amino]-1,3-thiazol-4-yl]benzoic acid

C18H21N3O4S — CID 70090381

IUPAC4-[2-[ethoxycarbonyl(piperidin-4-yl)amino]-1,3-thiazol-4-yl]benzoic acid
SMILESCCOC(=O)N(c1nc(-c2ccc(C(=O)O)cc2)cs1)C1CCNCC1
InChIInChI=1S/C18H21N3O4S/c1-2-25-18(24)21(14-7-9-19-10-8-14)17-20-15(11-26-17)12-3-5-13(6-4-12)16(22)23/h3-6,11,14,19H,2,7-10H2,1H3,(H,22,23)
InChIKeyQHBTUJULFVFQRS-UHFFFAOYSA-N
MW375.45 g/mol
LogP3.22
Rot. Bonds5

About 4-[2-[ethoxycarbonyl(piperidin-4-yl)amino]-1,3-thiazol-4-yl]benzoic acid

4-[2-[ethoxycarbonyl(piperidin-4-yl)amino]-1,3-thiazol-4-yl]benzoic acid (PubChem CID 70090381) has the molecular formula C18H21N3O4S and a molecular weight of 375.45 g/mol. Its IUPAC name is 4-[2-[ethoxycarbonyl(piperidin-4-yl)amino]-1,3-thiazol-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-[ethoxycarbonyl(piperidin-4-yl)amino]-1,3-thiazol-4-yl]benzoic acid
PubChem CID70090381
Molecular FormulaC18H21N3O4S
Molecular Weight375.45 g/mol
Exact Mass375.13
IUPAC Name4-[2-[ethoxycarbonyl(piperidin-4-yl)amino]-1,3-thiazol-4-yl]benzoic acid
SMILESCCOC(=O)N(c1nc(-c2ccc(C(=O)O)cc2)cs1)C1CCNCC1
InChIInChI=1S/C18H21N3O4S/c1-2-25-18(24)21(14-7-9-19-10-8-14)17-20-15(11-26-17)12-3-5-13(6-4-12)16(22)23/h3-6,11,14,19H,2,7-10H2,1H3,(H,22,23)
InChIKeyQHBTUJULFVFQRS-UHFFFAOYSA-N
XLogP3.22
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[ethoxycarbonyl(piperidin-4-yl)amino]-1,3-thiazol-4-yl]benzoic acid?
The IUPAC name of 4-[2-[ethoxycarbonyl(piperidin-4-yl)amino]-1,3-thiazol-4-yl]benzoic acid (CID 70090381) is 4-[2-[ethoxycarbonyl(piperidin-4-yl)amino]-1,3-thiazol-4-yl]benzoic acid.
What is the SMILES notation for 4-[2-[ethoxycarbonyl(piperidin-4-yl)amino]-1,3-thiazol-4-yl]benzoic acid?
The canonical SMILES for 4-[2-[ethoxycarbonyl(piperidin-4-yl)amino]-1,3-thiazol-4-yl]benzoic acid is CCOC(=O)N(c1nc(-c2ccc(C(=O)O)cc2)cs1)C1CCNCC1.
What is the InChIKey of 4-[2-[ethoxycarbonyl(piperidin-4-yl)amino]-1,3-thiazol-4-yl]benzoic acid?
The InChIKey is QHBTUJULFVFQRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4S/c1-2-25-18(24)21(14-7-9-19-10-8-14)17-20-15(11-26-17)12-3-5-13(6-4-12)16(22)23/h3-6,11,14,19H,2,7-10H2,1H3,(H,22,23).
What are the key properties of 4-[2-[ethoxycarbonyl(piperidin-4-yl)amino]-1,3-thiazol-4-yl]benzoic acid?
4-[2-[ethoxycarbonyl(piperidin-4-yl)amino]-1,3-thiazol-4-yl]benzoic acid has a molecular weight of 375.45 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[ethoxycarbonyl(piperidin-4-yl)amino]-1,3-thiazol-4-yl]benzoic acid is sourced from PubChem (CID 70090381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).