N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide

C19H23N3OS — CID 43045828

IUPACN-(5-benzyl-1,3,4-thiadiazol-2-yl)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide
SMILESCC(C)=CC1C(C(=O)Nc2nnc(Cc3ccccc3)s2)C1(C)C
InChIInChI=1S/C19H23N3OS/c1-12(2)10-14-16(19(14,3)4)17(23)20-18-22-21-15(24-18)11-13-8-6-5-7-9-13/h5-10,14,16H,11H2,1-4H3,(H,20,22,23)
InChIKeyOGTROTHOOVKJEG-UHFFFAOYSA-N
MW341.48 g/mol
LogP4.31
Rot. Bonds5

About N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide

N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide (PubChem CID 43045828) has the molecular formula C19H23N3OS and a molecular weight of 341.48 g/mol. Its IUPAC name is N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-(5-benzyl-1,3,4-thiadiazol-2-yl)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide
PubChem CID43045828
Molecular FormulaC19H23N3OS
Molecular Weight341.48 g/mol
Exact Mass341.16
IUPAC NameN-(5-benzyl-1,3,4-thiadiazol-2-yl)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide
SMILESCC(C)=CC1C(C(=O)Nc2nnc(Cc3ccccc3)s2)C1(C)C
InChIInChI=1S/C19H23N3OS/c1-12(2)10-14-16(19(14,3)4)17(23)20-18-22-21-15(24-18)11-13-8-6-5-7-9-13/h5-10,14,16H,11H2,1-4H3,(H,20,22,23)
InChIKeyOGTROTHOOVKJEG-UHFFFAOYSA-N
XLogP4.31
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

trans-(1R,3S)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide
CID 27146985
N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide
CID 3164035
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-phenylacetamide;ethane
CID 123768495
cis-(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-(5-thiophen-3-yl-1,3,4-thiadiazol-2-yl)cyclopropane-1-carboxamide
CID 95579431
N-(5-benzyl-1,3,4-thiadiazol-2-yl)propanamide
CID 794578
2,2-dimethyl-N-(2-methylphenyl)-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide
CID 24534677
4-amino-N-(5-benzyl-1,3,4-thiadiazol-2-yl)butanamide
CID 39182812
2-[(5-benzyl-1,3,4-thiadiazol-2-yl)amino]-N-methylcyclohexane-1-carboxamide
CID 133451445
cis-(1R,3R)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide
CID 51643854
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-N'-hydroxyoctanediamide
CID 56944887
trans-(1S,3R)-N-[4-(2-amino-2-oxoethyl)phenyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide
CID 31859421
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-1-methylsulfonylpiperidine-4-carboxamide
CID 18141586

Frequently Asked Questions

What is the IUPAC name of N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide?
The IUPAC name of N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide (CID 43045828) is N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide.
What is the SMILES notation for N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide?
The canonical SMILES for N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide is CC(C)=CC1C(C(=O)Nc2nnc(Cc3ccccc3)s2)C1(C)C.
What is the InChIKey of N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide?
The InChIKey is OGTROTHOOVKJEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3OS/c1-12(2)10-14-16(19(14,3)4)17(23)20-18-22-21-15(24-18)11-13-8-6-5-7-9-13/h5-10,14,16H,11H2,1-4H3,(H,20,22,23).
What are the key properties of N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide?
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide has a molecular weight of 341.48 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 43045828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).