2-chloro-4-[[(3S)-3-(4-propan-2-yl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]benzoic acid

C19H23ClN2O2S — CID 164638116

IUPAC2-chloro-4-[[(3S)-3-(4-propan-2-yl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]benzoic acid
SMILESCC(C)c1csc([C@H]2CCCN(Cc3ccc(C(=O)O)c(Cl)c3)C2)n1
InChIInChI=1S/C19H23ClN2O2S/c1-12(2)17-11-25-18(21-17)14-4-3-7-22(10-14)9-13-5-6-15(19(23)24)16(20)8-13/h5-6,8,11-12,14H,3-4,7,9-10H2,1-2H3,(H,23,24)/t14-/m0/s1
InChIKeyYCAJVMUYZQBWML-AWEZNQCLSA-N
MW378.93 g/mol
LogP5.00
Rot. Bonds5

About 2-chloro-4-[[(3S)-3-(4-propan-2-yl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]benzoic acid

2-chloro-4-[[(3S)-3-(4-propan-2-yl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]benzoic acid (PubChem CID 164638116) has the molecular formula C19H23ClN2O2S and a molecular weight of 378.93 g/mol. Its IUPAC name is 2-chloro-4-[[(3S)-3-(4-propan-2-yl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[[(3S)-3-(4-propan-2-yl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]benzoic acid
PubChem CID164638116
Molecular FormulaC19H23ClN2O2S
Molecular Weight378.93 g/mol
Exact Mass378.12
IUPAC Name2-chloro-4-[[(3S)-3-(4-propan-2-yl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]benzoic acid
SMILESCC(C)c1csc([C@H]2CCCN(Cc3ccc(C(=O)O)c(Cl)c3)C2)n1
InChIInChI=1S/C19H23ClN2O2S/c1-12(2)17-11-25-18(21-17)14-4-3-7-22(10-14)9-13-5-6-15(19(23)24)16(20)8-13/h5-6,8,11-12,14H,3-4,7,9-10H2,1-2H3,(H,23,24)/t14-/m0/s1
InChIKeyYCAJVMUYZQBWML-AWEZNQCLSA-N
XLogP5.00
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.93
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[(3S)-3-(4-propan-2-yl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]benzoic acid?
The IUPAC name of 2-chloro-4-[[(3S)-3-(4-propan-2-yl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]benzoic acid (CID 164638116) is 2-chloro-4-[[(3S)-3-(4-propan-2-yl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 2-chloro-4-[[(3S)-3-(4-propan-2-yl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 2-chloro-4-[[(3S)-3-(4-propan-2-yl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]benzoic acid is CC(C)c1csc([C@H]2CCCN(Cc3ccc(C(=O)O)c(Cl)c3)C2)n1.
What is the InChIKey of 2-chloro-4-[[(3S)-3-(4-propan-2-yl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]benzoic acid?
The InChIKey is YCAJVMUYZQBWML-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H23ClN2O2S/c1-12(2)17-11-25-18(21-17)14-4-3-7-22(10-14)9-13-5-6-15(19(23)24)16(20)8-13/h5-6,8,11-12,14H,3-4,7,9-10H2,1-2H3,(H,23,24)/t14-/m0/s1.
What are the key properties of 2-chloro-4-[[(3S)-3-(4-propan-2-yl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]benzoic acid?
2-chloro-4-[[(3S)-3-(4-propan-2-yl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]benzoic acid has a molecular weight of 378.93 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[(3S)-3-(4-propan-2-yl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 164638116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).