2-[2-[(3S)-3-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]ethyl]benzoic acid

C19H24N2O2S — CID 164641454

IUPAC2-[2-[(3S)-3-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]ethyl]benzoic acid
SMILESCc1nc([C@H]2CCCN(CCc3ccccc3C(=O)O)C2)sc1C
InChIInChI=1S/C19H24N2O2S/c1-13-14(2)24-18(20-13)16-7-5-10-21(12-16)11-9-15-6-3-4-8-17(15)19(22)23/h3-4,6,8,16H,5,7,9-12H2,1-2H3,(H,22,23)/t16-/m0/s1
InChIKeyRTQQVWLXMMBJQU-INIZCTEOSA-N
MW344.48 g/mol
LogP3.88
Rot. Bonds5

About 2-[2-[(3S)-3-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]ethyl]benzoic acid

2-[2-[(3S)-3-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]ethyl]benzoic acid (PubChem CID 164641454) has the molecular formula C19H24N2O2S and a molecular weight of 344.48 g/mol. Its IUPAC name is 2-[2-[(3S)-3-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]ethyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[(3S)-3-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]ethyl]benzoic acid
PubChem CID164641454
Molecular FormulaC19H24N2O2S
Molecular Weight344.48 g/mol
Exact Mass344.16
IUPAC Name2-[2-[(3S)-3-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]ethyl]benzoic acid
SMILESCc1nc([C@H]2CCCN(CCc3ccccc3C(=O)O)C2)sc1C
InChIInChI=1S/C19H24N2O2S/c1-13-14(2)24-18(20-13)16-7-5-10-21(12-16)11-9-15-6-3-4-8-17(15)19(22)23/h3-4,6,8,16H,5,7,9-12H2,1-2H3,(H,22,23)/t16-/m0/s1
InChIKeyRTQQVWLXMMBJQU-INIZCTEOSA-N
XLogP3.88
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3S)-3-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]ethyl]benzoic acid?
The IUPAC name of 2-[2-[(3S)-3-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]ethyl]benzoic acid (CID 164641454) is 2-[2-[(3S)-3-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]ethyl]benzoic acid.
What is the SMILES notation for 2-[2-[(3S)-3-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]ethyl]benzoic acid?
The canonical SMILES for 2-[2-[(3S)-3-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]ethyl]benzoic acid is Cc1nc([C@H]2CCCN(CCc3ccccc3C(=O)O)C2)sc1C.
What is the InChIKey of 2-[2-[(3S)-3-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]ethyl]benzoic acid?
The InChIKey is RTQQVWLXMMBJQU-INIZCTEOSA-N. The full InChI is InChI=1S/C19H24N2O2S/c1-13-14(2)24-18(20-13)16-7-5-10-21(12-16)11-9-15-6-3-4-8-17(15)19(22)23/h3-4,6,8,16H,5,7,9-12H2,1-2H3,(H,22,23)/t16-/m0/s1.
What are the key properties of 2-[2-[(3S)-3-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]ethyl]benzoic acid?
2-[2-[(3S)-3-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]ethyl]benzoic acid has a molecular weight of 344.48 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3S)-3-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]ethyl]benzoic acid is sourced from PubChem (CID 164641454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).