1-[8-[3-(1,2-thiazol-4-yl)propoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]azetidine-3-carboxylic acid

C20H24N2O3S — CID 135390134

IUPAC1-[8-[3-(1,2-thiazol-4-yl)propoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(C2CCc3cccc(OCCCc4cnsc4)c3C2)C1
InChIInChI=1S/C20H24N2O3S/c23-20(24)16-11-22(12-16)17-7-6-15-4-1-5-19(18(15)9-17)25-8-2-3-14-10-21-26-13-14/h1,4-5,10,13,16-17H,2-3,6-9,11-12H2,(H,23,24)
InChIKeyFBZSIZGMCVJJPS-UHFFFAOYSA-N
MW372.49 g/mol
LogP3.03
Rot. Bonds7

About 1-[8-[3-(1,2-thiazol-4-yl)propoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]azetidine-3-carboxylic acid

1-[8-[3-(1,2-thiazol-4-yl)propoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]azetidine-3-carboxylic acid (PubChem CID 135390134) has the molecular formula C20H24N2O3S and a molecular weight of 372.49 g/mol. Its IUPAC name is 1-[8-[3-(1,2-thiazol-4-yl)propoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[8-[3-(1,2-thiazol-4-yl)propoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]azetidine-3-carboxylic acid
PubChem CID135390134
Molecular FormulaC20H24N2O3S
Molecular Weight372.49 g/mol
Exact Mass372.15
IUPAC Name1-[8-[3-(1,2-thiazol-4-yl)propoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(C2CCc3cccc(OCCCc4cnsc4)c3C2)C1
InChIInChI=1S/C20H24N2O3S/c23-20(24)16-11-22(12-16)17-7-6-15-4-1-5-19(18(15)9-17)25-8-2-3-14-10-21-26-13-14/h1,4-5,10,13,16-17H,2-3,6-9,11-12H2,(H,23,24)
InChIKeyFBZSIZGMCVJJPS-UHFFFAOYSA-N
XLogP3.03
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[8-[3-(1,2-thiazol-4-yl)propoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[8-[3-(1,2-thiazol-4-yl)propoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]azetidine-3-carboxylic acid (CID 135390134) is 1-[8-[3-(1,2-thiazol-4-yl)propoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[8-[3-(1,2-thiazol-4-yl)propoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[8-[3-(1,2-thiazol-4-yl)propoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]azetidine-3-carboxylic acid is O=C(O)C1CN(C2CCc3cccc(OCCCc4cnsc4)c3C2)C1.
What is the InChIKey of 1-[8-[3-(1,2-thiazol-4-yl)propoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]azetidine-3-carboxylic acid?
The InChIKey is FBZSIZGMCVJJPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3S/c23-20(24)16-11-22(12-16)17-7-6-15-4-1-5-19(18(15)9-17)25-8-2-3-14-10-21-26-13-14/h1,4-5,10,13,16-17H,2-3,6-9,11-12H2,(H,23,24).
What are the key properties of 1-[8-[3-(1,2-thiazol-4-yl)propoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]azetidine-3-carboxylic acid?
1-[8-[3-(1,2-thiazol-4-yl)propoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]azetidine-3-carboxylic acid has a molecular weight of 372.49 g/mol, XLogP of 3.03, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-[3-(1,2-thiazol-4-yl)propoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]azetidine-3-carboxylic acid is sourced from PubChem (CID 135390134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).