3-[(1-acetylpiperidin-4-yl)-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]amino]propanoic acid

C25H29N3O5S — CID 67303096

IUPAC3-[(1-acetylpiperidin-4-yl)-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]amino]propanoic acid
SMILESCC(=O)N1CCC(N(CCOc2ccc(Oc3nc4ccccc4s3)cc2)CCC(=O)O)CC1
InChIInChI=1S/C25H29N3O5S/c1-18(29)27-13-10-19(11-14-27)28(15-12-24(30)31)16-17-32-20-6-8-21(9-7-20)33-25-26-22-4-2-3-5-23(22)34-25/h2-9,19H,10-17H2,1H3,(H,30,31)
InChIKeyOEBKLXIQADOJIG-UHFFFAOYSA-N
MW483.59 g/mol
LogP4.26
Rot. Bonds10

About 3-[(1-acetylpiperidin-4-yl)-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]amino]propanoic acid

3-[(1-acetylpiperidin-4-yl)-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]amino]propanoic acid (PubChem CID 67303096) has the molecular formula C25H29N3O5S and a molecular weight of 483.59 g/mol. Its IUPAC name is 3-[(1-acetylpiperidin-4-yl)-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[(1-acetylpiperidin-4-yl)-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]amino]propanoic acid
PubChem CID67303096
Molecular FormulaC25H29N3O5S
Molecular Weight483.59 g/mol
Exact Mass483.18
IUPAC Name3-[(1-acetylpiperidin-4-yl)-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]amino]propanoic acid
SMILESCC(=O)N1CCC(N(CCOc2ccc(Oc3nc4ccccc4s3)cc2)CCC(=O)O)CC1
InChIInChI=1S/C25H29N3O5S/c1-18(29)27-13-10-19(11-14-27)28(15-12-24(30)31)16-17-32-20-6-8-21(9-7-20)33-25-26-22-4-2-3-5-23(22)34-25/h2-9,19H,10-17H2,1H3,(H,30,31)
InChIKeyOEBKLXIQADOJIG-UHFFFAOYSA-N
XLogP4.26
TPSA92.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.59
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[(1-acetylpiperidin-4-yl)-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]amino]propanoic acid with MolForge

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Related Compounds

3-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl-[1-(1-ethyl-1H-inden-2-yl)piperidin-4-yl]amino]propanoic acid
CID 151292372
methyl 3-[4-(1,3-benzothiazol-2-yloxy)phenoxy]propanoate
CID 57116230
3-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl-cyclopropylamino]propanamide
CID 67302670
3-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl-cyclopropylamino]propanamide
CID 69156572
2-[[2-[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]piperidin-4-yl]-2-oxoethyl]amino]acetic acid
CID 142756419
3-[2-[4-(1,3-benzoxazol-2-yloxy)phenoxy]ethyl-cyclobutylamino]propanoic acid
CID 91530631
N-[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]piperidin-4-yl]benzamide
CID 11248476
2-[4-[2-(4-benzylpiperidin-1-yl)ethoxy]phenoxy]-1,3-benzothiazole
CID 67303541
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-[cyclopropyl-[2-[4-([1,3]thiazolo[5,4-b]pyridin-2-yloxy)phenoxy]ethyl]amino]ethanol
CID 57448325
4-[1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidin-4-yl]butanoic acid
CID 91542676
3-[1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidin-4-yl]-1,1-dimethylurea
CID 59989169

Frequently Asked Questions

What is the IUPAC name of 3-[(1-acetylpiperidin-4-yl)-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]amino]propanoic acid?
The IUPAC name of 3-[(1-acetylpiperidin-4-yl)-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]amino]propanoic acid (CID 67303096) is 3-[(1-acetylpiperidin-4-yl)-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]amino]propanoic acid.
What is the SMILES notation for 3-[(1-acetylpiperidin-4-yl)-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]amino]propanoic acid?
The canonical SMILES for 3-[(1-acetylpiperidin-4-yl)-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]amino]propanoic acid is CC(=O)N1CCC(N(CCOc2ccc(Oc3nc4ccccc4s3)cc2)CCC(=O)O)CC1.
What is the InChIKey of 3-[(1-acetylpiperidin-4-yl)-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]amino]propanoic acid?
The InChIKey is OEBKLXIQADOJIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O5S/c1-18(29)27-13-10-19(11-14-27)28(15-12-24(30)31)16-17-32-20-6-8-21(9-7-20)33-25-26-22-4-2-3-5-23(22)34-25/h2-9,19H,10-17H2,1H3,(H,30,31).
What are the key properties of 3-[(1-acetylpiperidin-4-yl)-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]amino]propanoic acid?
3-[(1-acetylpiperidin-4-yl)-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]amino]propanoic acid has a molecular weight of 483.59 g/mol, XLogP of 4.26, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-acetylpiperidin-4-yl)-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]amino]propanoic acid is sourced from PubChem (CID 67303096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).