N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-chloro-1,3,4-thiadiazole-2-carboxamide

C12H10ClN3OS — CID 80625369

IUPACN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-chloro-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(NCC1Cc2ccccc21)c1nnc(Cl)s1
InChIInChI=1S/C12H10ClN3OS/c13-12-16-15-11(18-12)10(17)14-6-8-5-7-3-1-2-4-9(7)8/h1-4,8H,5-6H2,(H,14,17)
InChIKeyNUOKOYWNLDVARY-UHFFFAOYSA-N
MW279.75 g/mol
LogP2.26
Rot. Bonds3

About N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-chloro-1,3,4-thiadiazole-2-carboxamide

N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-chloro-1,3,4-thiadiazole-2-carboxamide (PubChem CID 80625369) has the molecular formula C12H10ClN3OS and a molecular weight of 279.75 g/mol. Its IUPAC name is N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-chloro-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-chloro-1,3,4-thiadiazole-2-carboxamide
PubChem CID80625369
Molecular FormulaC12H10ClN3OS
Molecular Weight279.75 g/mol
Exact Mass279.02
IUPAC NameN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-chloro-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(NCC1Cc2ccccc21)c1nnc(Cl)s1
InChIInChI=1S/C12H10ClN3OS/c13-12-16-15-11(18-12)10(17)14-6-8-5-7-3-1-2-4-9(7)8/h1-4,8H,5-6H2,(H,14,17)
InChIKeyNUOKOYWNLDVARY-UHFFFAOYSA-N
XLogP2.26
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.75
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-chloro-1,3,4-thiadiazole-2-carboxamide with MolForge

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Related Compounds

N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-bromo-4-chlorobenzamide
CID 103764250
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2,6-dichloropyridine-3-carboxamide
CID 106993314
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-bromo-3-chlorobenzamide
CID 81307342
5-chloro-N-(thietan-3-ylmethyl)-1,3,4-thiadiazole-2-carboxamide
CID 164661256
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-[4-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-2-oxoethyl]phenyl]acetamide
CID 166214928
4-amino-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1,2,5-oxadiazole-3-carboxamide
CID 62688514
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-iodobenzamide
CID 60811719
6-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylcarbamoyl)pyridine-3-carboxylic acid
CID 61067039
5-amino-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2,3-dichlorobenzamide
CID 107184150
N-[[(7S)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-5-chloro-6-ethoxypyridine-3-carboxamide
CID 99807446
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-(ethylamino)pyridine-2-carboxamide
CID 104641687
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2,2,2-trifluoroacetamide
CID 62726730

Frequently Asked Questions

What is the IUPAC name of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-chloro-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-chloro-1,3,4-thiadiazole-2-carboxamide (CID 80625369) is N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-chloro-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-chloro-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-chloro-1,3,4-thiadiazole-2-carboxamide is O=C(NCC1Cc2ccccc21)c1nnc(Cl)s1.
What is the InChIKey of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-chloro-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is NUOKOYWNLDVARY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3OS/c13-12-16-15-11(18-12)10(17)14-6-8-5-7-3-1-2-4-9(7)8/h1-4,8H,5-6H2,(H,14,17).
What are the key properties of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-chloro-1,3,4-thiadiazole-2-carboxamide?
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-chloro-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 279.75 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-chloro-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 80625369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).