3-(4-piperidin-4-ylphenyl)-5-[4-(1,3-thiazol-2-yl)triazol-1-yl]benzoic acid

C23H21N5O2S — CID 135357079

IUPAC3-(4-piperidin-4-ylphenyl)-5-[4-(1,3-thiazol-2-yl)triazol-1-yl]benzoic acid
SMILESO=C(O)c1cc(-c2ccc(C3CCNCC3)cc2)cc(-n2cc(-c3nccs3)nn2)c1
InChIInChI=1S/C23H21N5O2S/c29-23(30)19-11-18(16-3-1-15(2-4-16)17-5-7-24-8-6-17)12-20(13-19)28-14-21(26-27-28)22-25-9-10-31-22/h1-4,9-14,17,24H,5-8H2,(H,29,30)
InChIKeyNAZANYBYUDLGAK-UHFFFAOYSA-N
MW431.52 g/mol
LogP4.22
Rot. Bonds5

About 3-(4-piperidin-4-ylphenyl)-5-[4-(1,3-thiazol-2-yl)triazol-1-yl]benzoic acid

3-(4-piperidin-4-ylphenyl)-5-[4-(1,3-thiazol-2-yl)triazol-1-yl]benzoic acid (PubChem CID 135357079) has the molecular formula C23H21N5O2S and a molecular weight of 431.52 g/mol. Its IUPAC name is 3-(4-piperidin-4-ylphenyl)-5-[4-(1,3-thiazol-2-yl)triazol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-(4-piperidin-4-ylphenyl)-5-[4-(1,3-thiazol-2-yl)triazol-1-yl]benzoic acid
PubChem CID135357079
Molecular FormulaC23H21N5O2S
Molecular Weight431.52 g/mol
Exact Mass431.14
IUPAC Name3-(4-piperidin-4-ylphenyl)-5-[4-(1,3-thiazol-2-yl)triazol-1-yl]benzoic acid
SMILESO=C(O)c1cc(-c2ccc(C3CCNCC3)cc2)cc(-n2cc(-c3nccs3)nn2)c1
InChIInChI=1S/C23H21N5O2S/c29-23(30)19-11-18(16-3-1-15(2-4-16)17-5-7-24-8-6-17)12-20(13-19)28-14-21(26-27-28)22-25-9-10-31-22/h1-4,9-14,17,24H,5-8H2,(H,29,30)
InChIKeyNAZANYBYUDLGAK-UHFFFAOYSA-N
XLogP4.22
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-{5-[(3-aminopropyl)carbamoyl]thiophen-2-yl}-5-{4-[4-(trifluoromethyl)phenyl]-1H-1,2,3-triazol-1-yl}benzoic acid
CID 134611895
3-[[(2S)-3-phenyl-2-(1,3-thiazol-4-ylmethylamino)propanoyl]amino]-5-pyridin-4-ylbenzoic acid
CID 69643233
3-[4-(5-Chlorothiophen-2-yl)triazol-1-yl]-5-(4-piperidin-4-ylphenyl)benzoic acid
CID 135356876
3-[4-(5-Bromothiophen-2-yl)triazol-1-yl]-5-(4-piperidin-4-ylphenyl)benzoic acid
CID 135357364
3-[4-(3-Aminopropylcarbamoyl)thiophen-2-yl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid
CID 145977176
3-(5-Piperazin-1-ylsulfonylthiophen-2-yl)-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid
CID 145968000
3-[5-(3-Aminopropylcarbamoyl)thiophen-3-yl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid
CID 145977136
3-[5-(Piperazin-1-ylmethyl)thiophen-2-yl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid
CID 145977780
3-(4-Piperidin-4-ylphenyl)-5-(4-thiophen-3-yltriazol-1-yl)benzoic acid
CID 126720244
3-(4-Piperidin-4-ylphenyl)-5-(4-thiophen-2-yltriazol-1-yl)benzoic acid
CID 126720435
3-(4-Piperidin-4-ylphenyl)-5-(4-pyrazin-2-yltriazol-1-yl)benzoic acid
CID 135356723
3-(4-Piperidin-4-ylphenyl)-5-(4-pyridin-4-yltriazol-1-yl)benzoic acid
CID 135356979

Frequently Asked Questions

What is the IUPAC name of 3-(4-piperidin-4-ylphenyl)-5-[4-(1,3-thiazol-2-yl)triazol-1-yl]benzoic acid?
The IUPAC name of 3-(4-piperidin-4-ylphenyl)-5-[4-(1,3-thiazol-2-yl)triazol-1-yl]benzoic acid (CID 135357079) is 3-(4-piperidin-4-ylphenyl)-5-[4-(1,3-thiazol-2-yl)triazol-1-yl]benzoic acid.
What is the SMILES notation for 3-(4-piperidin-4-ylphenyl)-5-[4-(1,3-thiazol-2-yl)triazol-1-yl]benzoic acid?
The canonical SMILES for 3-(4-piperidin-4-ylphenyl)-5-[4-(1,3-thiazol-2-yl)triazol-1-yl]benzoic acid is O=C(O)c1cc(-c2ccc(C3CCNCC3)cc2)cc(-n2cc(-c3nccs3)nn2)c1.
What is the InChIKey of 3-(4-piperidin-4-ylphenyl)-5-[4-(1,3-thiazol-2-yl)triazol-1-yl]benzoic acid?
The InChIKey is NAZANYBYUDLGAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O2S/c29-23(30)19-11-18(16-3-1-15(2-4-16)17-5-7-24-8-6-17)12-20(13-19)28-14-21(26-27-28)22-25-9-10-31-22/h1-4,9-14,17,24H,5-8H2,(H,29,30).
What are the key properties of 3-(4-piperidin-4-ylphenyl)-5-[4-(1,3-thiazol-2-yl)triazol-1-yl]benzoic acid?
3-(4-piperidin-4-ylphenyl)-5-[4-(1,3-thiazol-2-yl)triazol-1-yl]benzoic acid has a molecular weight of 431.52 g/mol, XLogP of 4.22, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-piperidin-4-ylphenyl)-5-[4-(1,3-thiazol-2-yl)triazol-1-yl]benzoic acid is sourced from PubChem (CID 135357079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).