5-chloro-N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-1,3,4-thiadiazole-2-carboxamide

C9H4ClN5OS2 — CID 80619670

IUPAC5-chloro-N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(Nc1cccc2c1N=S=N2)c1nnc(Cl)s1
InChIInChI=1S/C9H4ClN5OS2/c10-9-13-12-8(17-9)7(16)11-4-2-1-3-5-6(4)15-18-14-5/h1-3H,(H,11,16)
InChIKeyQYKQGTSGINLRJC-UHFFFAOYSA-N
MW297.75 g/mol
LogP3.17
Rot. Bonds2

About 5-chloro-N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-1,3,4-thiadiazole-2-carboxamide

5-chloro-N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 80619670) has the molecular formula C9H4ClN5OS2 and a molecular weight of 297.75 g/mol. Its IUPAC name is 5-chloro-N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-1,3,4-thiadiazole-2-carboxamide
PubChem CID80619670
Molecular FormulaC9H4ClN5OS2
Molecular Weight297.75 g/mol
Exact Mass296.95
IUPAC Name5-chloro-N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(Nc1cccc2c1N=S=N2)c1nnc(Cl)s1
InChIInChI=1S/C9H4ClN5OS2/c10-9-13-12-8(17-9)7(16)11-4-2-1-3-5-6(4)15-18-14-5/h1-3H,(H,11,16)
InChIKeyQYKQGTSGINLRJC-UHFFFAOYSA-N
XLogP3.17
TPSA79.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.75
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-chloro-N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-1,3,4-thiadiazole-2-carboxamide with MolForge

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Related Compounds

5-chloro-N-(2-methyl-3-pyridinyl)-1,3,4-thiadiazole-2-carboxamide
CID 80617853
2,5-dibromo-N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)thiophene-3-carboxamide
CID 114021290
5-chloro-N-(3-chloro-2-pyrazol-1-ylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 80617639
5-chloro-N-(4-chloro-2-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 80625838
5-chloro-N-(2-propan-2-yloxyphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 80625354
5-chloro-N-(2,4-dibromophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 80626097
5-chloro-N-(2,4-difluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 80625143
N-(4-bromophenyl)-5-chloro-1,3,4-thiadiazole-2-carboxamide
CID 80625889
5-chloro-N-[2-(pyrrolidin-1-ylmethyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 80618473
5-chloro-N-(4-phenylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 80617817
N-(4-bromo-2-methylphenyl)-5-chloro-1,3,4-thiadiazole-2-carboxamide
CID 80625575
N-(2-bromo-4-fluorophenyl)-5-chloro-1,3,4-thiadiazole-2-carboxamide
CID 80625157

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-chloro-N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-1,3,4-thiadiazole-2-carboxamide (CID 80619670) is 5-chloro-N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-chloro-N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-chloro-N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-1,3,4-thiadiazole-2-carboxamide is O=C(Nc1cccc2c1N=S=N2)c1nnc(Cl)s1.
What is the InChIKey of 5-chloro-N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is QYKQGTSGINLRJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4ClN5OS2/c10-9-13-12-8(17-9)7(16)11-4-2-1-3-5-6(4)15-18-14-5/h1-3H,(H,11,16).
What are the key properties of 5-chloro-N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-1,3,4-thiadiazole-2-carboxamide?
5-chloro-N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 297.75 g/mol, XLogP of 3.17, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 80619670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).