N-[[3-(2-chloro-6-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(tetrazol-1-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide

C18H13ClFN7O2S — CID 125432137

IUPACN-[[3-(2-chloro-6-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(tetrazol-1-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
SMILESO=C(NCc1nc(-c2c(F)cccc2Cl)no1)c1c(-n2cnnn2)sc2c1CCC2
InChIInChI=1S/C18H13ClFN7O2S/c19-10-4-2-5-11(20)15(10)16-23-13(29-24-16)7-21-17(28)14-9-3-1-6-12(9)30-18(14)27-8-22-25-26-27/h2,4-5,8H,1,3,6-7H2,(H,21,28)
InChIKeyVQJUJIBGMQDSJW-UHFFFAOYSA-N
MW445.87 g/mol
LogP2.98
Rot. Bonds5

About N-[[3-(2-chloro-6-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(tetrazol-1-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide

N-[[3-(2-chloro-6-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(tetrazol-1-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide (PubChem CID 125432137) has the molecular formula C18H13ClFN7O2S and a molecular weight of 445.87 g/mol. Its IUPAC name is N-[[3-(2-chloro-6-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(tetrazol-1-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-[[3-(2-chloro-6-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(tetrazol-1-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
PubChem CID125432137
Molecular FormulaC18H13ClFN7O2S
Molecular Weight445.87 g/mol
Exact Mass445.05
IUPAC NameN-[[3-(2-chloro-6-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(tetrazol-1-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
SMILESO=C(NCc1nc(-c2c(F)cccc2Cl)no1)c1c(-n2cnnn2)sc2c1CCC2
InChIInChI=1S/C18H13ClFN7O2S/c19-10-4-2-5-11(20)15(10)16-23-13(29-24-16)7-21-17(28)14-9-3-1-6-12(9)30-18(14)27-8-22-25-26-27/h2,4-5,8H,1,3,6-7H2,(H,21,28)
InChIKeyVQJUJIBGMQDSJW-UHFFFAOYSA-N
XLogP2.98
TPSA111.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.87
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(2-chloro-6-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(tetrazol-1-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The IUPAC name of N-[[3-(2-chloro-6-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(tetrazol-1-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide (CID 125432137) is N-[[3-(2-chloro-6-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(tetrazol-1-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide.
What is the SMILES notation for N-[[3-(2-chloro-6-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(tetrazol-1-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The canonical SMILES for N-[[3-(2-chloro-6-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(tetrazol-1-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide is O=C(NCc1nc(-c2c(F)cccc2Cl)no1)c1c(-n2cnnn2)sc2c1CCC2.
What is the InChIKey of N-[[3-(2-chloro-6-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(tetrazol-1-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The InChIKey is VQJUJIBGMQDSJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClFN7O2S/c19-10-4-2-5-11(20)15(10)16-23-13(29-24-16)7-21-17(28)14-9-3-1-6-12(9)30-18(14)27-8-22-25-26-27/h2,4-5,8H,1,3,6-7H2,(H,21,28).
What are the key properties of N-[[3-(2-chloro-6-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(tetrazol-1-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
N-[[3-(2-chloro-6-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(tetrazol-1-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide has a molecular weight of 445.87 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2-chloro-6-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(tetrazol-1-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide is sourced from PubChem (CID 125432137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).