4-[1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidin-4-yl]butanoic acid

C23H26N2O3S — CID 91542676

IUPAC4-[1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidin-4-yl]butanoic acid
SMILESO=C(O)CCCC1CCN(Cc2ccc(Oc3nc4ccccc4s3)cc2)CC1
InChIInChI=1S/C23H26N2O3S/c26-22(27)7-3-4-17-12-14-25(15-13-17)16-18-8-10-19(11-9-18)28-23-24-20-5-1-2-6-21(20)29-23/h1-2,5-6,8-11,17H,3-4,7,12-16H2,(H,26,27)
InChIKeyPZKVPIZEIUDDFF-UHFFFAOYSA-N
MW410.54 g/mol
LogP5.56
Rot. Bonds8

About 4-[1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidin-4-yl]butanoic acid

4-[1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidin-4-yl]butanoic acid (PubChem CID 91542676) has the molecular formula C23H26N2O3S and a molecular weight of 410.54 g/mol. Its IUPAC name is 4-[1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidin-4-yl]butanoic acid.

Molecular Properties

Compound Name4-[1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidin-4-yl]butanoic acid
PubChem CID91542676
Molecular FormulaC23H26N2O3S
Molecular Weight410.54 g/mol
Exact Mass410.17
IUPAC Name4-[1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidin-4-yl]butanoic acid
SMILESO=C(O)CCCC1CCN(Cc2ccc(Oc3nc4ccccc4s3)cc2)CC1
InChIInChI=1S/C23H26N2O3S/c26-22(27)7-3-4-17-12-14-25(15-13-17)16-18-8-10-19(11-9-18)28-23-24-20-5-1-2-6-21(20)29-23/h1-2,5-6,8-11,17H,3-4,7,12-16H2,(H,26,27)
InChIKeyPZKVPIZEIUDDFF-UHFFFAOYSA-N
XLogP5.56
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.54
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidin-4-amine
CID 11279222
[1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidin-4-yl]methylcarbamic acid;cyclobutanamine
CID 69154975
1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidine-4-carboxamide;dihydrochloride
CID 69147289
3-[1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidin-4-yl]-1,1-dimethylurea
CID 59989169
ethyl N-[1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidin-4-yl]carbamate
CID 59989101
1-[5-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]ethanone
CID 42599340
2-[4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenoxy]-1,3-benzothiazole
CID 91258771
1-(1,3-benzothiazol-2-yl)-3-(1-benzylpiperidin-4-yl)propan-1-one
CID 15872236
2-[4-[(4-methylsulfinylpiperazin-1-yl)methyl]phenoxy]-1,3-benzothiazole
CID 142996899
1-[1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidin-4-yl]-3-ethylthiourea
CID 59989113
2-[4-[2-(4-benzylpiperidin-1-yl)ethoxy]phenoxy]-1,3-benzothiazole
CID 67303541
(1S,4S)-5-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
CID 143800746

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidin-4-yl]butanoic acid?
The IUPAC name of 4-[1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidin-4-yl]butanoic acid (CID 91542676) is 4-[1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidin-4-yl]butanoic acid.
What is the SMILES notation for 4-[1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidin-4-yl]butanoic acid?
The canonical SMILES for 4-[1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidin-4-yl]butanoic acid is O=C(O)CCCC1CCN(Cc2ccc(Oc3nc4ccccc4s3)cc2)CC1.
What is the InChIKey of 4-[1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidin-4-yl]butanoic acid?
The InChIKey is PZKVPIZEIUDDFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O3S/c26-22(27)7-3-4-17-12-14-25(15-13-17)16-18-8-10-19(11-9-18)28-23-24-20-5-1-2-6-21(20)29-23/h1-2,5-6,8-11,17H,3-4,7,12-16H2,(H,26,27).
What are the key properties of 4-[1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidin-4-yl]butanoic acid?
4-[1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidin-4-yl]butanoic acid has a molecular weight of 410.54 g/mol, XLogP of 5.56, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidin-4-yl]butanoic acid is sourced from PubChem (CID 91542676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).