1-[2-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethyl]azetidine-3-carboxylic acid

C27H31FN4O4S — CID 51036359

IUPAC1-[2-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethyl]azetidine-3-carboxylic acid
SMILESCCCCN(C(=O)c1ccccc1F)c1nnc(-c2cc(C)c(OCCN3CC(C(=O)O)C3)c(C)c2)s1
InChIInChI=1S/C27H31FN4O4S/c1-4-5-10-32(25(33)21-8-6-7-9-22(21)28)27-30-29-24(37-27)19-13-17(2)23(18(3)14-19)36-12-11-31-15-20(16-31)26(34)35/h6-9,13-14,20H,4-5,10-12,15-16H2,1-3H3,(H,34,35)
InChIKeySXTJQOJBVDCUBR-UHFFFAOYSA-N
MW526.63 g/mol
LogP4.80
Rot. Bonds11

About 1-[2-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethyl]azetidine-3-carboxylic acid

1-[2-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethyl]azetidine-3-carboxylic acid (PubChem CID 51036359) has the molecular formula C27H31FN4O4S and a molecular weight of 526.63 g/mol. Its IUPAC name is 1-[2-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethyl]azetidine-3-carboxylic acid
PubChem CID51036359
Molecular FormulaC27H31FN4O4S
Molecular Weight526.63 g/mol
Exact Mass526.21
IUPAC Name1-[2-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethyl]azetidine-3-carboxylic acid
SMILESCCCCN(C(=O)c1ccccc1F)c1nnc(-c2cc(C)c(OCCN3CC(C(=O)O)C3)c(C)c2)s1
InChIInChI=1S/C27H31FN4O4S/c1-4-5-10-32(25(33)21-8-6-7-9-22(21)28)27-30-29-24(37-27)19-13-17(2)23(18(3)14-19)36-12-11-31-15-20(16-31)26(34)35/h6-9,13-14,20H,4-5,10-12,15-16H2,1-3H3,(H,34,35)
InChIKeySXTJQOJBVDCUBR-UHFFFAOYSA-N
XLogP4.80
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.63
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[2-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethyl]azetidine-3-carboxylic acid (CID 51036359) is 1-[2-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[2-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethyl]azetidine-3-carboxylic acid is CCCCN(C(=O)c1ccccc1F)c1nnc(-c2cc(C)c(OCCN3CC(C(=O)O)C3)c(C)c2)s1.
What is the InChIKey of 1-[2-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethyl]azetidine-3-carboxylic acid?
The InChIKey is SXTJQOJBVDCUBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN4O4S/c1-4-5-10-32(25(33)21-8-6-7-9-22(21)28)27-30-29-24(37-27)19-13-17(2)23(18(3)14-19)36-12-11-31-15-20(16-31)26(34)35/h6-9,13-14,20H,4-5,10-12,15-16H2,1-3H3,(H,34,35).
What are the key properties of 1-[2-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethyl]azetidine-3-carboxylic acid?
1-[2-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethyl]azetidine-3-carboxylic acid has a molecular weight of 526.63 g/mol, XLogP of 4.80, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 51036359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).