1-[[4-ethyl-5-[5-(4-propan-2-yloxy-3-propylphenyl)-1,3-thiazol-2-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid

C26H32N2O3S2 — CID 70681384

IUPAC1-[[4-ethyl-5-[5-(4-propan-2-yloxy-3-propylphenyl)-1,3-thiazol-2-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid
SMILESCCCc1cc(-c2cnc(-c3sc(CN4CC(C(=O)O)C4)cc3CC)s2)ccc1OC(C)C
InChIInChI=1S/C26H32N2O3S2/c1-5-7-18-10-19(8-9-22(18)31-16(3)4)23-12-27-25(33-23)24-17(6-2)11-21(32-24)15-28-13-20(14-28)26(29)30/h8-12,16,20H,5-7,13-15H2,1-4H3,(H,29,30)
InChIKeyNVRLOSOYANECHY-UHFFFAOYSA-N
MW484.69 g/mol
LogP6.36
Rot. Bonds10

About 1-[[4-ethyl-5-[5-(4-propan-2-yloxy-3-propylphenyl)-1,3-thiazol-2-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid

1-[[4-ethyl-5-[5-(4-propan-2-yloxy-3-propylphenyl)-1,3-thiazol-2-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid (PubChem CID 70681384) has the molecular formula C26H32N2O3S2 and a molecular weight of 484.69 g/mol. Its IUPAC name is 1-[[4-ethyl-5-[5-(4-propan-2-yloxy-3-propylphenyl)-1,3-thiazol-2-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-ethyl-5-[5-(4-propan-2-yloxy-3-propylphenyl)-1,3-thiazol-2-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid
PubChem CID70681384
Molecular FormulaC26H32N2O3S2
Molecular Weight484.69 g/mol
Exact Mass484.19
IUPAC Name1-[[4-ethyl-5-[5-(4-propan-2-yloxy-3-propylphenyl)-1,3-thiazol-2-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid
SMILESCCCc1cc(-c2cnc(-c3sc(CN4CC(C(=O)O)C4)cc3CC)s2)ccc1OC(C)C
InChIInChI=1S/C26H32N2O3S2/c1-5-7-18-10-19(8-9-22(18)31-16(3)4)23-12-27-25(33-23)24-17(6-2)11-21(32-24)15-28-13-20(14-28)26(29)30/h8-12,16,20H,5-7,13-15H2,1-4H3,(H,29,30)
InChIKeyNVRLOSOYANECHY-UHFFFAOYSA-N
XLogP6.36
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.69
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-ethyl-5-[5-(4-propan-2-yloxy-3-propylphenyl)-1,3-thiazol-2-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[4-ethyl-5-[5-(4-propan-2-yloxy-3-propylphenyl)-1,3-thiazol-2-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid (CID 70681384) is 1-[[4-ethyl-5-[5-(4-propan-2-yloxy-3-propylphenyl)-1,3-thiazol-2-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[4-ethyl-5-[5-(4-propan-2-yloxy-3-propylphenyl)-1,3-thiazol-2-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[4-ethyl-5-[5-(4-propan-2-yloxy-3-propylphenyl)-1,3-thiazol-2-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid is CCCc1cc(-c2cnc(-c3sc(CN4CC(C(=O)O)C4)cc3CC)s2)ccc1OC(C)C.
What is the InChIKey of 1-[[4-ethyl-5-[5-(4-propan-2-yloxy-3-propylphenyl)-1,3-thiazol-2-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid?
The InChIKey is NVRLOSOYANECHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O3S2/c1-5-7-18-10-19(8-9-22(18)31-16(3)4)23-12-27-25(33-23)24-17(6-2)11-21(32-24)15-28-13-20(14-28)26(29)30/h8-12,16,20H,5-7,13-15H2,1-4H3,(H,29,30).
What are the key properties of 1-[[4-ethyl-5-[5-(4-propan-2-yloxy-3-propylphenyl)-1,3-thiazol-2-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid?
1-[[4-ethyl-5-[5-(4-propan-2-yloxy-3-propylphenyl)-1,3-thiazol-2-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid has a molecular weight of 484.69 g/mol, XLogP of 6.36, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-ethyl-5-[5-(4-propan-2-yloxy-3-propylphenyl)-1,3-thiazol-2-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 70681384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).