1-[[4-[5-[butyl-[(2,6-dichlorophenyl)methyl]amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid

C24H26Cl2N4O2S — CID 53241274

IUPAC1-[[4-[5-[butyl-[(2,6-dichlorophenyl)methyl]amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid
SMILESCCCCN(Cc1c(Cl)cccc1Cl)c1nnc(-c2ccc(CN3CC(C(=O)O)C3)cc2)s1
InChIInChI=1S/C24H26Cl2N4O2S/c1-2-3-11-30(15-19-20(25)5-4-6-21(19)26)24-28-27-22(33-24)17-9-7-16(8-10-17)12-29-13-18(14-29)23(31)32/h4-10,18H,2-3,11-15H2,1H3,(H,31,32)
InChIKeyNGEAOWLKWZDPKM-UHFFFAOYSA-N
MW505.47 g/mol
LogP5.84
Rot. Bonds10

About 1-[[4-[5-[butyl-[(2,6-dichlorophenyl)methyl]amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid

1-[[4-[5-[butyl-[(2,6-dichlorophenyl)methyl]amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 53241274) has the molecular formula C24H26Cl2N4O2S and a molecular weight of 505.47 g/mol. Its IUPAC name is 1-[[4-[5-[butyl-[(2,6-dichlorophenyl)methyl]amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[5-[butyl-[(2,6-dichlorophenyl)methyl]amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid
PubChem CID53241274
Molecular FormulaC24H26Cl2N4O2S
Molecular Weight505.47 g/mol
Exact Mass504.12
IUPAC Name1-[[4-[5-[butyl-[(2,6-dichlorophenyl)methyl]amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid
SMILESCCCCN(Cc1c(Cl)cccc1Cl)c1nnc(-c2ccc(CN3CC(C(=O)O)C3)cc2)s1
InChIInChI=1S/C24H26Cl2N4O2S/c1-2-3-11-30(15-19-20(25)5-4-6-21(19)26)24-28-27-22(33-24)17-9-7-16(8-10-17)12-29-13-18(14-29)23(31)32/h4-10,18H,2-3,11-15H2,1H3,(H,31,32)
InChIKeyNGEAOWLKWZDPKM-UHFFFAOYSA-N
XLogP5.84
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.47
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[5-[butyl-[(2,6-dichlorophenyl)methyl]amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[4-[5-[butyl-[(2,6-dichlorophenyl)methyl]amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid (CID 53241274) is 1-[[4-[5-[butyl-[(2,6-dichlorophenyl)methyl]amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[4-[5-[butyl-[(2,6-dichlorophenyl)methyl]amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[4-[5-[butyl-[(2,6-dichlorophenyl)methyl]amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid is CCCCN(Cc1c(Cl)cccc1Cl)c1nnc(-c2ccc(CN3CC(C(=O)O)C3)cc2)s1.
What is the InChIKey of 1-[[4-[5-[butyl-[(2,6-dichlorophenyl)methyl]amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is NGEAOWLKWZDPKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26Cl2N4O2S/c1-2-3-11-30(15-19-20(25)5-4-6-21(19)26)24-28-27-22(33-24)17-9-7-16(8-10-17)12-29-13-18(14-29)23(31)32/h4-10,18H,2-3,11-15H2,1H3,(H,31,32).
What are the key properties of 1-[[4-[5-[butyl-[(2,6-dichlorophenyl)methyl]amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid?
1-[[4-[5-[butyl-[(2,6-dichlorophenyl)methyl]amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 505.47 g/mol, XLogP of 5.84, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[5-[butyl-[(2,6-dichlorophenyl)methyl]amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 53241274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).