2-[2-(2-chloro-5-fluorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-(2-propyltetrazol-5-yl)-1,3,4-thiadiazole

C18H20ClFN8S — CID 58042968

IUPAC2-[2-(2-chloro-5-fluorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-(2-propyltetrazol-5-yl)-1,3,4-thiadiazole
SMILESCCCn1nnc(-c2nnc(N3CC4CN(c5cc(F)ccc5Cl)CC4C3)s2)n1
InChIInChI=1S/C18H20ClFN8S/c1-2-5-28-24-16(21-25-28)17-22-23-18(29-17)27-9-11-7-26(8-12(11)10-27)15-6-13(20)3-4-14(15)19/h3-4,6,11-12H,2,5,7-10H2,1H3
InChIKeyOAACNDKLUSUQFR-UHFFFAOYSA-N
MW434.93 g/mol
LogP2.97
Rot. Bonds5

About 2-[2-(2-chloro-5-fluorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-(2-propyltetrazol-5-yl)-1,3,4-thiadiazole

2-[2-(2-chloro-5-fluorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-(2-propyltetrazol-5-yl)-1,3,4-thiadiazole (PubChem CID 58042968) has the molecular formula C18H20ClFN8S and a molecular weight of 434.93 g/mol. Its IUPAC name is 2-[2-(2-chloro-5-fluorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-(2-propyltetrazol-5-yl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[2-(2-chloro-5-fluorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-(2-propyltetrazol-5-yl)-1,3,4-thiadiazole
PubChem CID58042968
Molecular FormulaC18H20ClFN8S
Molecular Weight434.93 g/mol
Exact Mass434.12
IUPAC Name2-[2-(2-chloro-5-fluorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-(2-propyltetrazol-5-yl)-1,3,4-thiadiazole
SMILESCCCn1nnc(-c2nnc(N3CC4CN(c5cc(F)ccc5Cl)CC4C3)s2)n1
InChIInChI=1S/C18H20ClFN8S/c1-2-5-28-24-16(21-25-28)17-22-23-18(29-17)27-9-11-7-26(8-12(11)10-27)15-6-13(20)3-4-14(15)19/h3-4,6,11-12H,2,5,7-10H2,1H3
InChIKeyOAACNDKLUSUQFR-UHFFFAOYSA-N
XLogP2.97
TPSA75.86 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.93
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-[2-(2-chloro-5-fluorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-(2-propyltetrazol-5-yl)-1,3,4-thiadiazole with MolForge

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Related Compounds

2-[5-[2-[2-[2-chloro-5-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,3-thiazol-5-yl]tetrazol-2-yl]acetic acid
CID 58043000
CID 58042910
CID 58042910
2-[6-(2-chloro-5-fluorophenyl)-2,6-diazaspiro[3.3]heptan-2-yl]-5-[2-(2,2-dimethylpropyl)tetrazol-5-yl]-1,3-thiazole
CID 58042946
tert-butyl 2-[5-[2-[4-(2-chloro-5-fluorophenyl)piperazin-1-yl]-1,3-thiazol-5-yl]tetrazol-2-yl]acetate
CID 58539750
carbon dioxide;2-[6-(2-chloro-5-fluorophenyl)-2,6-diazaspiro[3.3]heptan-2-yl]-5-[2-(2,2-dimethylpropyl)tetrazol-5-yl]-1,3-thiazole
CID 161312441
3-[2-(2-chloro-5-fluorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-isocyano-1,2-oxazole
CID 58042915
2-[5-[2-[2-[2,5-bis(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,3-thiazol-5-yl]tetrazol-2-yl]acetic acid
CID 88569790
2-[5-[3-[5-(2-chloro-5-fluorophenyl)-1-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,2-oxazol-5-yl]tetrazol-2-yl]acetic acid
CID 91527204
ethyl 2-[5-[5-[4-(4-fluorophenyl)spiro[chromene-2,4'-piperidine]-1'-yl]-1,3,4-thiadiazol-2-yl]tetrazol-2-yl]acetate
CID 68750584
2-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]-1,3,4-thiadiazole
CID 90282542
2-(3-ethylazetidin-1-yl)-5-fluoroaniline
CID 79689428
1-(2-chloro-5-fluorophenyl)-3-methyl-1,4-diazepane
CID 107531575

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-chloro-5-fluorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-(2-propyltetrazol-5-yl)-1,3,4-thiadiazole?
The IUPAC name of 2-[2-(2-chloro-5-fluorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-(2-propyltetrazol-5-yl)-1,3,4-thiadiazole (CID 58042968) is 2-[2-(2-chloro-5-fluorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-(2-propyltetrazol-5-yl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-[2-(2-chloro-5-fluorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-(2-propyltetrazol-5-yl)-1,3,4-thiadiazole?
The canonical SMILES for 2-[2-(2-chloro-5-fluorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-(2-propyltetrazol-5-yl)-1,3,4-thiadiazole is CCCn1nnc(-c2nnc(N3CC4CN(c5cc(F)ccc5Cl)CC4C3)s2)n1.
What is the InChIKey of 2-[2-(2-chloro-5-fluorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-(2-propyltetrazol-5-yl)-1,3,4-thiadiazole?
The InChIKey is OAACNDKLUSUQFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClFN8S/c1-2-5-28-24-16(21-25-28)17-22-23-18(29-17)27-9-11-7-26(8-12(11)10-27)15-6-13(20)3-4-14(15)19/h3-4,6,11-12H,2,5,7-10H2,1H3.
What are the key properties of 2-[2-(2-chloro-5-fluorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-(2-propyltetrazol-5-yl)-1,3,4-thiadiazole?
2-[2-(2-chloro-5-fluorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-(2-propyltetrazol-5-yl)-1,3,4-thiadiazole has a molecular weight of 434.93 g/mol, XLogP of 2.97, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-chloro-5-fluorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-(2-propyltetrazol-5-yl)-1,3,4-thiadiazole is sourced from PubChem (CID 58042968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).