3-[4-[5-[butyl-(3-methoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]propanoic acid

C23H25N3O4S — CID 45376573

IUPAC3-[4-[5-[butyl-(3-methoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]propanoic acid
SMILESCCCCN(C(=O)c1cccc(OC)c1)c1nnc(-c2ccc(CCC(=O)O)cc2)s1
InChIInChI=1S/C23H25N3O4S/c1-3-4-14-26(22(29)18-6-5-7-19(15-18)30-2)23-25-24-21(31-23)17-11-8-16(9-12-17)10-13-20(27)28/h5-9,11-12,15H,3-4,10,13-14H2,1-2H3,(H,27,28)
InChIKeyBKLMKFYHNSMDHE-UHFFFAOYSA-N
MW439.54 g/mol
LogP4.68
Rot. Bonds10

About 3-[4-[5-[butyl-(3-methoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]propanoic acid

3-[4-[5-[butyl-(3-methoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]propanoic acid (PubChem CID 45376573) has the molecular formula C23H25N3O4S and a molecular weight of 439.54 g/mol. Its IUPAC name is 3-[4-[5-[butyl-(3-methoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[5-[butyl-(3-methoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]propanoic acid
PubChem CID45376573
Molecular FormulaC23H25N3O4S
Molecular Weight439.54 g/mol
Exact Mass439.16
IUPAC Name3-[4-[5-[butyl-(3-methoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]propanoic acid
SMILESCCCCN(C(=O)c1cccc(OC)c1)c1nnc(-c2ccc(CCC(=O)O)cc2)s1
InChIInChI=1S/C23H25N3O4S/c1-3-4-14-26(22(29)18-6-5-7-19(15-18)30-2)23-25-24-21(31-23)17-11-8-16(9-12-17)10-13-20(27)28/h5-9,11-12,15H,3-4,10,13-14H2,1-2H3,(H,27,28)
InChIKeyBKLMKFYHNSMDHE-UHFFFAOYSA-N
XLogP4.68
TPSA92.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-[butyl-(3-methoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[5-[butyl-(3-methoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]propanoic acid (CID 45376573) is 3-[4-[5-[butyl-(3-methoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[5-[butyl-(3-methoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[5-[butyl-(3-methoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]propanoic acid is CCCCN(C(=O)c1cccc(OC)c1)c1nnc(-c2ccc(CCC(=O)O)cc2)s1.
What is the InChIKey of 3-[4-[5-[butyl-(3-methoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]propanoic acid?
The InChIKey is BKLMKFYHNSMDHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4S/c1-3-4-14-26(22(29)18-6-5-7-19(15-18)30-2)23-25-24-21(31-23)17-11-8-16(9-12-17)10-13-20(27)28/h5-9,11-12,15H,3-4,10,13-14H2,1-2H3,(H,27,28).
What are the key properties of 3-[4-[5-[butyl-(3-methoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]propanoic acid?
3-[4-[5-[butyl-(3-methoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]propanoic acid has a molecular weight of 439.54 g/mol, XLogP of 4.68, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-[butyl-(3-methoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]propanoic acid is sourced from PubChem (CID 45376573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).