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

C23H27N5O5S — CID 46332748

IUPAC5-[(3,4-dimethoxyphenoxy)methyl]-N-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCOc1ccc(OCc2nnc(C(=O)Nc3ccc(C(=O)NCCN(C)C)cc3)s2)cc1OC
InChIInChI=1S/C23H27N5O5S/c1-28(2)12-11-24-21(29)15-5-7-16(8-6-15)25-22(30)23-27-26-20(34-23)14-33-17-9-10-18(31-3)19(13-17)32-4/h5-10,13H,11-12,14H2,1-4H3,(H,24,29)(H,25,30)
InChIKeyMHJFKFWUALPLCI-UHFFFAOYSA-N
MW485.57 g/mol
LogP2.68
Rot. Bonds11

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

5-[(3,4-dimethoxyphenoxy)methyl]-N-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 46332748) has the molecular formula C23H27N5O5S and a molecular weight of 485.57 g/mol. Its IUPAC name is 5-[(3,4-dimethoxyphenoxy)methyl]-N-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[(3,4-dimethoxyphenoxy)methyl]-N-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID46332748
Molecular FormulaC23H27N5O5S
Molecular Weight485.57 g/mol
Exact Mass485.17
IUPAC Name5-[(3,4-dimethoxyphenoxy)methyl]-N-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCOc1ccc(OCc2nnc(C(=O)Nc3ccc(C(=O)NCCN(C)C)cc3)s2)cc1OC
InChIInChI=1S/C23H27N5O5S/c1-28(2)12-11-24-21(29)15-5-7-16(8-6-15)25-22(30)23-27-26-20(34-23)14-33-17-9-10-18(31-3)19(13-17)32-4/h5-10,13H,11-12,14H2,1-4H3,(H,24,29)(H,25,30)
InChIKeyMHJFKFWUALPLCI-UHFFFAOYSA-N
XLogP2.68
TPSA114.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.57
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-[4-(cyclopropylcarbamoyl)phenyl]-5-[(3,4-dimethoxyphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332757
N-[4-[(4-methoxyphenyl)methylcarbamoyl]phenyl]-5-[(3-methylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332692
1-N-[2-(dimethylamino)ethyl]-4-N-(4-methoxyphenyl)benzene-1,4-dicarboxamide
CID 109045807
5-[(4-fluorophenoxy)methyl]-N-[4-(3-methylbutylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332875
N-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]-5-ethyl-1,3,4-thiadiazole-2-carboxamide
CID 46327661
N-[4-[(2-methoxyphenyl)methylcarbamoyl]phenyl]-5-[(2-methylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332663
5-[(4-chlorophenoxy)methyl]-N-[4-(3-phenylpropylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332552
N-[4-[2-(cyclohexen-1-yl)ethylcarbamoyl]phenyl]-5-[(3-methylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332708
4-N-(2,4-dimethoxyphenyl)-1-N-[2-(dimethylamino)ethyl]benzene-1,4-dicarboxamide
CID 109045814
5-[[4-(2-methoxyethylcarbamoyl)phenoxy]methyl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46376724
5-(phenoxymethyl)-N-[4-[(4-propan-2-yloxyphenyl)methylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332642
5-[(4-chlorophenoxy)methyl]-N-[4-(3-pyrrolidin-1-ylpropylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332576

Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-dimethoxyphenoxy)methyl]-N-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[(3,4-dimethoxyphenoxy)methyl]-N-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide (CID 46332748) is 5-[(3,4-dimethoxyphenoxy)methyl]-N-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[(3,4-dimethoxyphenoxy)methyl]-N-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[(3,4-dimethoxyphenoxy)methyl]-N-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide is COc1ccc(OCc2nnc(C(=O)Nc3ccc(C(=O)NCCN(C)C)cc3)s2)cc1OC.
What is the InChIKey of 5-[(3,4-dimethoxyphenoxy)methyl]-N-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is MHJFKFWUALPLCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O5S/c1-28(2)12-11-24-21(29)15-5-7-16(8-6-15)25-22(30)23-27-26-20(34-23)14-33-17-9-10-18(31-3)19(13-17)32-4/h5-10,13H,11-12,14H2,1-4H3,(H,24,29)(H,25,30).
What are the key properties of 5-[(3,4-dimethoxyphenoxy)methyl]-N-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide?
5-[(3,4-dimethoxyphenoxy)methyl]-N-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 485.57 g/mol, XLogP of 2.68, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-dimethoxyphenoxy)methyl]-N-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 46332748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).