[6-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)methyl]-2,6-diazaspiro[3.3]heptan-2-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone

C22H29F3N8OS — CID 171533145

IUPAC[6-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)methyl]-2,6-diazaspiro[3.3]heptan-2-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone
SMILESCC(C)(C)c1nnc(CN2CC3(C2)CN(C(=O)N2CC4(CC(n5cnc(C(F)(F)F)n5)C4)C2)C3)s1
InChIInChI=1S/C22H29F3N8OS/c1-19(2,3)17-28-27-15(35-17)6-30-7-21(8-30)11-32(12-21)18(34)31-9-20(10-31)4-14(5-20)33-13-26-16(29-33)22(23,24)25/h13-14H,4-12H2,1-3H3
InChIKeyKBTSRODTJILCEN-UHFFFAOYSA-N
MW510.59 g/mol
LogP3.02
Rot. Bonds3

About [6-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)methyl]-2,6-diazaspiro[3.3]heptan-2-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone

[6-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)methyl]-2,6-diazaspiro[3.3]heptan-2-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone (PubChem CID 171533145) has the molecular formula C22H29F3N8OS and a molecular weight of 510.59 g/mol. Its IUPAC name is [6-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)methyl]-2,6-diazaspiro[3.3]heptan-2-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone.

Molecular Properties

Compound Name[6-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)methyl]-2,6-diazaspiro[3.3]heptan-2-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone
PubChem CID171533145
Molecular FormulaC22H29F3N8OS
Molecular Weight510.59 g/mol
Exact Mass510.21
IUPAC Name[6-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)methyl]-2,6-diazaspiro[3.3]heptan-2-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone
SMILESCC(C)(C)c1nnc(CN2CC3(C2)CN(C(=O)N2CC4(CC(n5cnc(C(F)(F)F)n5)C4)C2)C3)s1
InChIInChI=1S/C22H29F3N8OS/c1-19(2,3)17-28-27-15(35-17)6-30-7-21(8-30)11-32(12-21)18(34)31-9-20(10-31)4-14(5-20)33-13-26-16(29-33)22(23,24)25/h13-14H,4-12H2,1-3H3
InChIKeyKBTSRODTJILCEN-UHFFFAOYSA-N
XLogP3.02
TPSA83.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.59
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [6-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)methyl]-2,6-diazaspiro[3.3]heptan-2-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)methyl]-2,6-diazaspiro[3.3]heptan-2-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone?
The IUPAC name of [6-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)methyl]-2,6-diazaspiro[3.3]heptan-2-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone (CID 171533145) is [6-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)methyl]-2,6-diazaspiro[3.3]heptan-2-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone.
What is the SMILES notation for [6-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)methyl]-2,6-diazaspiro[3.3]heptan-2-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone?
The canonical SMILES for [6-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)methyl]-2,6-diazaspiro[3.3]heptan-2-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone is CC(C)(C)c1nnc(CN2CC3(C2)CN(C(=O)N2CC4(CC(n5cnc(C(F)(F)F)n5)C4)C2)C3)s1.
What is the InChIKey of [6-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)methyl]-2,6-diazaspiro[3.3]heptan-2-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone?
The InChIKey is KBTSRODTJILCEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F3N8OS/c1-19(2,3)17-28-27-15(35-17)6-30-7-21(8-30)11-32(12-21)18(34)31-9-20(10-31)4-14(5-20)33-13-26-16(29-33)22(23,24)25/h13-14H,4-12H2,1-3H3.
What are the key properties of [6-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)methyl]-2,6-diazaspiro[3.3]heptan-2-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone?
[6-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)methyl]-2,6-diazaspiro[3.3]heptan-2-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone has a molecular weight of 510.59 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)methyl]-2,6-diazaspiro[3.3]heptan-2-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone is sourced from PubChem (CID 171533145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).