3,4,5-trimethoxy-N-[4-[(5-phenyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]benzamide

C25H22N4O5S — CID 45012563

IUPAC3,4,5-trimethoxy-N-[4-[(5-phenyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]benzamide
SMILESCOc1cc(C(=O)Nc2ccc(C(=O)Nc3nnc(-c4ccccc4)s3)cc2)cc(OC)c1OC
InChIInChI=1S/C25H22N4O5S/c1-32-19-13-17(14-20(33-2)21(19)34-3)23(31)26-18-11-9-15(10-12-18)22(30)27-25-29-28-24(35-25)16-7-5-4-6-8-16/h4-14H,1-3H3,(H,26,31)(H,27,29,30)
InChIKeyIYKKALQFFWRBTR-UHFFFAOYSA-N
MW490.54 g/mol
LogP4.74
Rot. Bonds8

About 3,4,5-trimethoxy-N-[4-[(5-phenyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]benzamide

3,4,5-trimethoxy-N-[4-[(5-phenyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]benzamide (PubChem CID 45012563) has the molecular formula C25H22N4O5S and a molecular weight of 490.54 g/mol. Its IUPAC name is 3,4,5-trimethoxy-N-[4-[(5-phenyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]benzamide.

Molecular Properties

Compound Name3,4,5-trimethoxy-N-[4-[(5-phenyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]benzamide
PubChem CID45012563
Molecular FormulaC25H22N4O5S
Molecular Weight490.54 g/mol
Exact Mass490.13
IUPAC Name3,4,5-trimethoxy-N-[4-[(5-phenyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]benzamide
SMILESCOc1cc(C(=O)Nc2ccc(C(=O)Nc3nnc(-c4ccccc4)s3)cc2)cc(OC)c1OC
InChIInChI=1S/C25H22N4O5S/c1-32-19-13-17(14-20(33-2)21(19)34-3)23(31)26-18-11-9-15(10-12-18)22(30)27-25-29-28-24(35-25)16-7-5-4-6-8-16/h4-14H,1-3H3,(H,26,31)(H,27,29,30)
InChIKeyIYKKALQFFWRBTR-UHFFFAOYSA-N
XLogP4.74
TPSA111.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.54
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3-methyl-N-[4-[(5-phenyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]benzamide
CID 45020577
N-[4-[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]phenyl]benzamide
CID 11200464
3,5-dimethyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide
CID 27991309
3,4,5-trimethoxy-N-[5-[(1R)-1-phenylpropyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 1401373
3,4,5-trimethoxy-N-(4-phenyldiazenylphenyl)benzamide
CID 3504342
2-[(4-methoxybenzoyl)amino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide
CID 45022028
3,4,5-trimethoxy-N-[5-(3-phenoxypropyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 17320419
3,4,5-trimethoxy-N-[4-(4-phenyl-1,3-oxazol-2-yl)phenyl]benzamide
CID 46392754
N-[[(4-benzamidobenzoyl)amino]carbamothioyl]-3,4,5-trimethoxybenzamide
CID 3934727
4-[4-[(5-phenyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenoxy]benzamide
CID 56548861
N-phenyl-6-(3,4,5-trimethoxyanilino)pyridine-3-carboxamide
CID 109162123
3,4,5-trimethoxy-N-[2-[(3,4,5-trimethoxybenzoyl)amino]-1,3-benzothiazol-6-yl]benzamide
CID 5213672

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethoxy-N-[4-[(5-phenyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]benzamide?
The IUPAC name of 3,4,5-trimethoxy-N-[4-[(5-phenyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]benzamide (CID 45012563) is 3,4,5-trimethoxy-N-[4-[(5-phenyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]benzamide.
What is the SMILES notation for 3,4,5-trimethoxy-N-[4-[(5-phenyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]benzamide?
The canonical SMILES for 3,4,5-trimethoxy-N-[4-[(5-phenyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]benzamide is COc1cc(C(=O)Nc2ccc(C(=O)Nc3nnc(-c4ccccc4)s3)cc2)cc(OC)c1OC.
What is the InChIKey of 3,4,5-trimethoxy-N-[4-[(5-phenyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]benzamide?
The InChIKey is IYKKALQFFWRBTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O5S/c1-32-19-13-17(14-20(33-2)21(19)34-3)23(31)26-18-11-9-15(10-12-18)22(30)27-25-29-28-24(35-25)16-7-5-4-6-8-16/h4-14H,1-3H3,(H,26,31)(H,27,29,30).
What are the key properties of 3,4,5-trimethoxy-N-[4-[(5-phenyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]benzamide?
3,4,5-trimethoxy-N-[4-[(5-phenyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]benzamide has a molecular weight of 490.54 g/mol, XLogP of 4.74, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethoxy-N-[4-[(5-phenyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]benzamide is sourced from PubChem (CID 45012563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).