N-[4-(cyclopropylcarbamoyl)phenyl]-5-[(3,4-dimethoxyphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide

C22H22N4O5S — CID 46332757

IUPACN-[4-(cyclopropylcarbamoyl)phenyl]-5-[(3,4-dimethoxyphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCOc1ccc(OCc2nnc(C(=O)Nc3ccc(C(=O)NC4CC4)cc3)s2)cc1OC
InChIInChI=1S/C22H22N4O5S/c1-29-17-10-9-16(11-18(17)30-2)31-12-19-25-26-22(32-19)21(28)24-14-5-3-13(4-6-14)20(27)23-15-7-8-15/h3-6,9-11,15H,7-8,12H2,1-2H3,(H,23,27)(H,24,28)
InChIKeyPRKKGVZOZDANGI-UHFFFAOYSA-N
MW454.51 g/mol
LogP3.28
Rot. Bonds9

About N-[4-(cyclopropylcarbamoyl)phenyl]-5-[(3,4-dimethoxyphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide

N-[4-(cyclopropylcarbamoyl)phenyl]-5-[(3,4-dimethoxyphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 46332757) has the molecular formula C22H22N4O5S and a molecular weight of 454.51 g/mol. Its IUPAC name is N-[4-(cyclopropylcarbamoyl)phenyl]-5-[(3,4-dimethoxyphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-[4-(cyclopropylcarbamoyl)phenyl]-5-[(3,4-dimethoxyphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID46332757
Molecular FormulaC22H22N4O5S
Molecular Weight454.51 g/mol
Exact Mass454.13
IUPAC NameN-[4-(cyclopropylcarbamoyl)phenyl]-5-[(3,4-dimethoxyphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCOc1ccc(OCc2nnc(C(=O)Nc3ccc(C(=O)NC4CC4)cc3)s2)cc1OC
InChIInChI=1S/C22H22N4O5S/c1-29-17-10-9-16(11-18(17)30-2)31-12-19-25-26-22(32-19)21(28)24-14-5-3-13(4-6-14)20(27)23-15-7-8-15/h3-6,9-11,15H,7-8,12H2,1-2H3,(H,23,27)(H,24,28)
InChIKeyPRKKGVZOZDANGI-UHFFFAOYSA-N
XLogP3.28
TPSA111.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.51
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

5-[[4-(cyclopropylcarbamoyl)phenoxy]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46376660
5-[(3,4-dimethoxyphenoxy)methyl]-N-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332748
N-[4-(cyclohexylcarbamoyl)phenyl]-5-(phenoxymethyl)-1,3,4-thiadiazole-2-carboxamide
CID 46332619
N-[4-(cyclopropylcarbamoyl)phenyl]-3-ethoxy-4-methoxybenzamide
CID 51299958
N-[4-[(4-methoxyphenyl)methylcarbamoyl]phenyl]-5-[(3-methylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332692
N-[3-(cyclohexylcarbamoyl)phenyl]-5-[(4-fluorophenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332457
5-N-cycloheptyl-2-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2,5-dicarboxamide
CID 46353630
5-[4-(cyclopropylamino)-4-oxobutyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46320091
N-[4-(azepane-1-carbonyl)phenyl]-5-[(3,5-dimethylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332729
5-[(4-fluorophenoxy)methyl]-N-[4-(3-methylbutylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332875
5-[[2-(cyclohexylamino)-2-oxoethyl]sulfanylmethyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46319415
N-(4-bromocyclohexyl)-3,4-dimethoxybenzamide
CID 114309034

Frequently Asked Questions

What is the IUPAC name of N-[4-(cyclopropylcarbamoyl)phenyl]-5-[(3,4-dimethoxyphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-[4-(cyclopropylcarbamoyl)phenyl]-5-[(3,4-dimethoxyphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide (CID 46332757) is N-[4-(cyclopropylcarbamoyl)phenyl]-5-[(3,4-dimethoxyphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-[4-(cyclopropylcarbamoyl)phenyl]-5-[(3,4-dimethoxyphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-[4-(cyclopropylcarbamoyl)phenyl]-5-[(3,4-dimethoxyphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide is COc1ccc(OCc2nnc(C(=O)Nc3ccc(C(=O)NC4CC4)cc3)s2)cc1OC.
What is the InChIKey of N-[4-(cyclopropylcarbamoyl)phenyl]-5-[(3,4-dimethoxyphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is PRKKGVZOZDANGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O5S/c1-29-17-10-9-16(11-18(17)30-2)31-12-19-25-26-22(32-19)21(28)24-14-5-3-13(4-6-14)20(27)23-15-7-8-15/h3-6,9-11,15H,7-8,12H2,1-2H3,(H,23,27)(H,24,28).
What are the key properties of N-[4-(cyclopropylcarbamoyl)phenyl]-5-[(3,4-dimethoxyphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide?
N-[4-(cyclopropylcarbamoyl)phenyl]-5-[(3,4-dimethoxyphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 454.51 g/mol, XLogP of 3.28, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(cyclopropylcarbamoyl)phenyl]-5-[(3,4-dimethoxyphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 46332757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).