1-[[2-ethyl-3-[5-(3-methyl-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid

C25H29N3O3S — CID 58494016

IUPAC1-[[2-ethyl-3-[5-(3-methyl-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid
SMILESCCc1c(CN2CC(C(=O)O)C2)cccc1-c1nnc(-c2ccc(OC(C)C)c(C)c2)s1
InChIInChI=1S/C25H29N3O3S/c1-5-20-18(12-28-13-19(14-28)25(29)30)7-6-8-21(20)24-27-26-23(32-24)17-9-10-22(16(4)11-17)31-15(2)3/h6-11,15,19H,5,12-14H2,1-4H3,(H,29,30)
InChIKeyMNJGXKBDDXECNZ-UHFFFAOYSA-N
MW451.59 g/mol
LogP5.05
Rot. Bonds8

About 1-[[2-ethyl-3-[5-(3-methyl-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid

1-[[2-ethyl-3-[5-(3-methyl-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 58494016) has the molecular formula C25H29N3O3S and a molecular weight of 451.59 g/mol. Its IUPAC name is 1-[[2-ethyl-3-[5-(3-methyl-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[2-ethyl-3-[5-(3-methyl-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid
PubChem CID58494016
Molecular FormulaC25H29N3O3S
Molecular Weight451.59 g/mol
Exact Mass451.19
IUPAC Name1-[[2-ethyl-3-[5-(3-methyl-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid
SMILESCCc1c(CN2CC(C(=O)O)C2)cccc1-c1nnc(-c2ccc(OC(C)C)c(C)c2)s1
InChIInChI=1S/C25H29N3O3S/c1-5-20-18(12-28-13-19(14-28)25(29)30)7-6-8-21(20)24-27-26-23(32-24)17-9-10-22(16(4)11-17)31-15(2)3/h6-11,15,19H,5,12-14H2,1-4H3,(H,29,30)
InChIKeyMNJGXKBDDXECNZ-UHFFFAOYSA-N
XLogP5.05
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.59
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-ethyl-3-[5-(3-methyl-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[2-ethyl-3-[5-(3-methyl-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid (CID 58494016) is 1-[[2-ethyl-3-[5-(3-methyl-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[2-ethyl-3-[5-(3-methyl-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[2-ethyl-3-[5-(3-methyl-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid is CCc1c(CN2CC(C(=O)O)C2)cccc1-c1nnc(-c2ccc(OC(C)C)c(C)c2)s1.
What is the InChIKey of 1-[[2-ethyl-3-[5-(3-methyl-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is MNJGXKBDDXECNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3S/c1-5-20-18(12-28-13-19(14-28)25(29)30)7-6-8-21(20)24-27-26-23(32-24)17-9-10-22(16(4)11-17)31-15(2)3/h6-11,15,19H,5,12-14H2,1-4H3,(H,29,30).
What are the key properties of 1-[[2-ethyl-3-[5-(3-methyl-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid?
1-[[2-ethyl-3-[5-(3-methyl-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 451.59 g/mol, XLogP of 5.05, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-ethyl-3-[5-(3-methyl-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 58494016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).