2-(3,4-dimethoxybenzoyl)-2-phenyl-N-(1,3,4-thiadiazol-2-yl)cyclopropane-1-carboxamide

C21H19N3O4S — CID 57388734

IUPAC2-(3,4-dimethoxybenzoyl)-2-phenyl-N-(1,3,4-thiadiazol-2-yl)cyclopropane-1-carboxamide
SMILESCOc1ccc(C(=O)C2(c3ccccc3)CC2C(=O)Nc2nncs2)cc1OC
InChIInChI=1S/C21H19N3O4S/c1-27-16-9-8-13(10-17(16)28-2)18(25)21(14-6-4-3-5-7-14)11-15(21)19(26)23-20-24-22-12-29-20/h3-10,12,15H,11H2,1-2H3,(H,23,24,26)
InChIKeyNHDIKJPUZSRGNE-UHFFFAOYSA-N
MW409.47 g/mol
LogP3.33
Rot. Bonds7

About 2-(3,4-dimethoxybenzoyl)-2-phenyl-N-(1,3,4-thiadiazol-2-yl)cyclopropane-1-carboxamide

2-(3,4-dimethoxybenzoyl)-2-phenyl-N-(1,3,4-thiadiazol-2-yl)cyclopropane-1-carboxamide (PubChem CID 57388734) has the molecular formula C21H19N3O4S and a molecular weight of 409.47 g/mol. Its IUPAC name is 2-(3,4-dimethoxybenzoyl)-2-phenyl-N-(1,3,4-thiadiazol-2-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Name2-(3,4-dimethoxybenzoyl)-2-phenyl-N-(1,3,4-thiadiazol-2-yl)cyclopropane-1-carboxamide
PubChem CID57388734
Molecular FormulaC21H19N3O4S
Molecular Weight409.47 g/mol
Exact Mass409.11
IUPAC Name2-(3,4-dimethoxybenzoyl)-2-phenyl-N-(1,3,4-thiadiazol-2-yl)cyclopropane-1-carboxamide
SMILESCOc1ccc(C(=O)C2(c3ccccc3)CC2C(=O)Nc2nncs2)cc1OC
InChIInChI=1S/C21H19N3O4S/c1-27-16-9-8-13(10-17(16)28-2)18(25)21(14-6-4-3-5-7-14)11-15(21)19(26)23-20-24-22-12-29-20/h3-10,12,15H,11H2,1-2H3,(H,23,24,26)
InChIKeyNHDIKJPUZSRGNE-UHFFFAOYSA-N
XLogP3.33
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(3,4-dimethoxybenzoyl)-N-(2-methyl-4-pyridinyl)-2-phenylcyclopropane-1-carboxamide
CID 57388730
N-(4-chloro-2-pyridinyl)-2-(3,4-dimethoxybenzoyl)-2-phenylcyclopropane-1-carboxamide
CID 57388194
2-(3,4-dimethoxybenzoyl)-N-(2-fluoro-4-pyridinyl)-2-phenylcyclopropane-1-carboxamide
CID 57388159
3-methoxy-4-(pyridin-4-ylmethoxy)-N-(1,3,4-thiadiazol-2-yl)benzamide
CID 25349706
4-(4-methoxyphenyl)-4-oxo-N-(1,3,4-thiadiazol-2-yl)butanamide
CID 49024048
N-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)-3,4-dimethoxybenzamide
CID 3540513
3-chloro-4,5-dimethoxy-N-(1,3,4-thiadiazol-2-yl)benzamide
CID 46525451
N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-N'-(1,3,4-thiadiazol-2-yl)butanediamide
CID 131938147
(2S)-2-phenoxy-N-(1,3,4-thiadiazol-2-yl)propanamide
CID 936294
cis-(1R,2S)-N-(5-cyano-2-pyridinyl)-2-[(3,4-dimethoxyphenoxy)methyl]-2-phenylcyclopropane-1-carboxamide
CID 57388650
2-methoxy-5-nitro-N-(1,3,4-thiadiazol-2-yl)benzamide
CID 29370129
3-[(2-methoxyphenyl)sulfamoyl]-N-(1,3,4-thiadiazol-2-yl)benzamide
CID 29370167

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxybenzoyl)-2-phenyl-N-(1,3,4-thiadiazol-2-yl)cyclopropane-1-carboxamide?
The IUPAC name of 2-(3,4-dimethoxybenzoyl)-2-phenyl-N-(1,3,4-thiadiazol-2-yl)cyclopropane-1-carboxamide (CID 57388734) is 2-(3,4-dimethoxybenzoyl)-2-phenyl-N-(1,3,4-thiadiazol-2-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for 2-(3,4-dimethoxybenzoyl)-2-phenyl-N-(1,3,4-thiadiazol-2-yl)cyclopropane-1-carboxamide?
The canonical SMILES for 2-(3,4-dimethoxybenzoyl)-2-phenyl-N-(1,3,4-thiadiazol-2-yl)cyclopropane-1-carboxamide is COc1ccc(C(=O)C2(c3ccccc3)CC2C(=O)Nc2nncs2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxybenzoyl)-2-phenyl-N-(1,3,4-thiadiazol-2-yl)cyclopropane-1-carboxamide?
The InChIKey is NHDIKJPUZSRGNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4S/c1-27-16-9-8-13(10-17(16)28-2)18(25)21(14-6-4-3-5-7-14)11-15(21)19(26)23-20-24-22-12-29-20/h3-10,12,15H,11H2,1-2H3,(H,23,24,26).
What are the key properties of 2-(3,4-dimethoxybenzoyl)-2-phenyl-N-(1,3,4-thiadiazol-2-yl)cyclopropane-1-carboxamide?
2-(3,4-dimethoxybenzoyl)-2-phenyl-N-(1,3,4-thiadiazol-2-yl)cyclopropane-1-carboxamide has a molecular weight of 409.47 g/mol, XLogP of 3.33, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxybenzoyl)-2-phenyl-N-(1,3,4-thiadiazol-2-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 57388734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).