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

C42H45N7O7S3 — CID 158492674

IUPAC3-[4-[5-[butyl-(3-methoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]propanoic acid;N-butyl-N-[5-(4-sulfamoylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
SMILESCCCCN(C(=O)c1cccc(OC)c1)c1nnc(-c2ccc(CCC(=O)O)cc2)s1.CCCCN(C(=O)c1ccccc1)c1nnc(-c2ccc(S(N)(=O)=O)cc2)s1
InChIInChI=1S/C23H25N3O4S.C19H20N4O3S2/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;1-2-3-13-23(18(24)15-7-5-4-6-8-15)19-22-21-17(27-19)14-9-11-16(12-10-14)28(20,25)26/h5-9,11-12,15H,3-4,10,13-14H2,1-2H3,(H,27,28);4-12H,2-3,13H2,1H3,(H2,20,25,26)
InChIKeyHIWTWUSFUDLSDX-UHFFFAOYSA-N
MW856.07 g/mol
LogP7.98
Rot. Bonds17

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

3-[4-[5-[butyl-(3-methoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]propanoic acid;N-butyl-N-[5-(4-sulfamoylphenyl)-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 158492674) has the molecular formula C42H45N7O7S3 and a molecular weight of 856.07 g/mol. Its IUPAC name is 3-[4-[5-[butyl-(3-methoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]propanoic acid;N-butyl-N-[5-(4-sulfamoylphenyl)-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name3-[4-[5-[butyl-(3-methoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]propanoic acid;N-butyl-N-[5-(4-sulfamoylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID158492674
Molecular FormulaC42H45N7O7S3
Molecular Weight856.07 g/mol
Exact Mass855.25
IUPAC Name3-[4-[5-[butyl-(3-methoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]propanoic acid;N-butyl-N-[5-(4-sulfamoylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
SMILESCCCCN(C(=O)c1cccc(OC)c1)c1nnc(-c2ccc(CCC(=O)O)cc2)s1.CCCCN(C(=O)c1ccccc1)c1nnc(-c2ccc(S(N)(=O)=O)cc2)s1
InChIInChI=1S/C23H25N3O4S.C19H20N4O3S2/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;1-2-3-13-23(18(24)15-7-5-4-6-8-15)19-22-21-17(27-19)14-9-11-16(12-10-14)28(20,25)26/h5-9,11-12,15H,3-4,10,13-14H2,1-2H3,(H,27,28);4-12H,2-3,13H2,1H3,(H2,20,25,26)
InChIKeyHIWTWUSFUDLSDX-UHFFFAOYSA-N
XLogP7.98
TPSA198.87 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500856.07
LogP ≤ 57.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 3-[4-[5-[butyl-(3-methoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]propanoic acid;N-butyl-N-[5-(4-sulfamoylphenyl)-1,3,4-thiadiazol-2-yl]benzamide with MolForge

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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;N-butyl-N-[5-(4-sulfamoylphenyl)-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 3-[4-[5-[butyl-(3-methoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]propanoic acid;N-butyl-N-[5-(4-sulfamoylphenyl)-1,3,4-thiadiazol-2-yl]benzamide (CID 158492674) is 3-[4-[5-[butyl-(3-methoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]propanoic acid;N-butyl-N-[5-(4-sulfamoylphenyl)-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 3-[4-[5-[butyl-(3-methoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]propanoic acid;N-butyl-N-[5-(4-sulfamoylphenyl)-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 3-[4-[5-[butyl-(3-methoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]propanoic acid;N-butyl-N-[5-(4-sulfamoylphenyl)-1,3,4-thiadiazol-2-yl]benzamide is CCCCN(C(=O)c1cccc(OC)c1)c1nnc(-c2ccc(CCC(=O)O)cc2)s1.CCCCN(C(=O)c1ccccc1)c1nnc(-c2ccc(S(N)(=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;N-butyl-N-[5-(4-sulfamoylphenyl)-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is HIWTWUSFUDLSDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4S.C19H20N4O3S2/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;1-2-3-13-23(18(24)15-7-5-4-6-8-15)19-22-21-17(27-19)14-9-11-16(12-10-14)28(20,25)26/h5-9,11-12,15H,3-4,10,13-14H2,1-2H3,(H,27,28);4-12H,2-3,13H2,1H3,(H2,20,25,26).
What are the key properties of 3-[4-[5-[butyl-(3-methoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]propanoic acid;N-butyl-N-[5-(4-sulfamoylphenyl)-1,3,4-thiadiazol-2-yl]benzamide?
3-[4-[5-[butyl-(3-methoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]propanoic acid;N-butyl-N-[5-(4-sulfamoylphenyl)-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 856.07 g/mol, XLogP of 7.98, 17 rotatable bonds, 2 hydrogen bond donors, and 12 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;N-butyl-N-[5-(4-sulfamoylphenyl)-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 158492674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).