3-[5-[2-(5-methyl-2-piperazin-1-yl-1,3-thiazol-4-yl)ethoxy]-3,4-dihydronaphthalen-1-yl]propanoic acid

C23H29N3O3S — CID 10224410

IUPAC3-[5-[2-(5-methyl-2-piperazin-1-yl-1,3-thiazol-4-yl)ethoxy]-3,4-dihydronaphthalen-1-yl]propanoic acid
SMILESCc1sc(N2CCNCC2)nc1CCOc1cccc2c1CCC=C2CCC(=O)O
InChIInChI=1S/C23H29N3O3S/c1-16-20(25-23(30-16)26-13-11-24-12-14-26)10-15-29-21-7-3-5-18-17(8-9-22(27)28)4-2-6-19(18)21/h3-5,7,24H,2,6,8-15H2,1H3,(H,27,28)
InChIKeyDJTCMHUJPSVMTR-UHFFFAOYSA-N
MW427.57 g/mol
LogP3.68
Rot. Bonds8

About 3-[5-[2-(5-methyl-2-piperazin-1-yl-1,3-thiazol-4-yl)ethoxy]-3,4-dihydronaphthalen-1-yl]propanoic acid

3-[5-[2-(5-methyl-2-piperazin-1-yl-1,3-thiazol-4-yl)ethoxy]-3,4-dihydronaphthalen-1-yl]propanoic acid (PubChem CID 10224410) has the molecular formula C23H29N3O3S and a molecular weight of 427.57 g/mol. Its IUPAC name is 3-[5-[2-(5-methyl-2-piperazin-1-yl-1,3-thiazol-4-yl)ethoxy]-3,4-dihydronaphthalen-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-[2-(5-methyl-2-piperazin-1-yl-1,3-thiazol-4-yl)ethoxy]-3,4-dihydronaphthalen-1-yl]propanoic acid
PubChem CID10224410
Molecular FormulaC23H29N3O3S
Molecular Weight427.57 g/mol
Exact Mass427.19
IUPAC Name3-[5-[2-(5-methyl-2-piperazin-1-yl-1,3-thiazol-4-yl)ethoxy]-3,4-dihydronaphthalen-1-yl]propanoic acid
SMILESCc1sc(N2CCNCC2)nc1CCOc1cccc2c1CCC=C2CCC(=O)O
InChIInChI=1S/C23H29N3O3S/c1-16-20(25-23(30-16)26-13-11-24-12-14-26)10-15-29-21-7-3-5-18-17(8-9-22(27)28)4-2-6-19(18)21/h3-5,7,24H,2,6,8-15H2,1H3,(H,27,28)
InChIKeyDJTCMHUJPSVMTR-UHFFFAOYSA-N
XLogP3.68
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-(5-methyl-2-piperazin-1-yl-1,3-thiazol-4-yl)ethoxy]-3,4-dihydronaphthalen-1-yl]propanoic acid?
The IUPAC name of 3-[5-[2-(5-methyl-2-piperazin-1-yl-1,3-thiazol-4-yl)ethoxy]-3,4-dihydronaphthalen-1-yl]propanoic acid (CID 10224410) is 3-[5-[2-(5-methyl-2-piperazin-1-yl-1,3-thiazol-4-yl)ethoxy]-3,4-dihydronaphthalen-1-yl]propanoic acid.
What is the SMILES notation for 3-[5-[2-(5-methyl-2-piperazin-1-yl-1,3-thiazol-4-yl)ethoxy]-3,4-dihydronaphthalen-1-yl]propanoic acid?
The canonical SMILES for 3-[5-[2-(5-methyl-2-piperazin-1-yl-1,3-thiazol-4-yl)ethoxy]-3,4-dihydronaphthalen-1-yl]propanoic acid is Cc1sc(N2CCNCC2)nc1CCOc1cccc2c1CCC=C2CCC(=O)O.
What is the InChIKey of 3-[5-[2-(5-methyl-2-piperazin-1-yl-1,3-thiazol-4-yl)ethoxy]-3,4-dihydronaphthalen-1-yl]propanoic acid?
The InChIKey is DJTCMHUJPSVMTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3S/c1-16-20(25-23(30-16)26-13-11-24-12-14-26)10-15-29-21-7-3-5-18-17(8-9-22(27)28)4-2-6-19(18)21/h3-5,7,24H,2,6,8-15H2,1H3,(H,27,28).
What are the key properties of 3-[5-[2-(5-methyl-2-piperazin-1-yl-1,3-thiazol-4-yl)ethoxy]-3,4-dihydronaphthalen-1-yl]propanoic acid?
3-[5-[2-(5-methyl-2-piperazin-1-yl-1,3-thiazol-4-yl)ethoxy]-3,4-dihydronaphthalen-1-yl]propanoic acid has a molecular weight of 427.57 g/mol, XLogP of 3.68, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-(5-methyl-2-piperazin-1-yl-1,3-thiazol-4-yl)ethoxy]-3,4-dihydronaphthalen-1-yl]propanoic acid is sourced from PubChem (CID 10224410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).