1,3-thiazol-4-yl-[2-[[4-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.4]octan-7-yl]methanone

C18H18F3N3OS — CID 97392766

IUPAC1,3-thiazol-4-yl-[2-[[4-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.4]octan-7-yl]methanone
SMILESO=C(c1cscn1)N1CCC2(CN(Cc3ccc(C(F)(F)F)cc3)C2)C1
InChIInChI=1S/C18H18F3N3OS/c19-18(20,21)14-3-1-13(2-4-14)7-23-9-17(10-23)5-6-24(11-17)16(25)15-8-26-12-22-15/h1-4,8,12H,5-7,9-11H2
InChIKeyPFFCXCGHKJJWPF-UHFFFAOYSA-N
MW381.42 g/mol
LogP3.51
Rot. Bonds3

About 1,3-thiazol-4-yl-[2-[[4-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.4]octan-7-yl]methanone

1,3-thiazol-4-yl-[2-[[4-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.4]octan-7-yl]methanone (PubChem CID 97392766) has the molecular formula C18H18F3N3OS and a molecular weight of 381.42 g/mol. Its IUPAC name is 1,3-thiazol-4-yl-[2-[[4-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.4]octan-7-yl]methanone.

Molecular Properties

Compound Name1,3-thiazol-4-yl-[2-[[4-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.4]octan-7-yl]methanone
PubChem CID97392766
Molecular FormulaC18H18F3N3OS
Molecular Weight381.42 g/mol
Exact Mass381.11
IUPAC Name1,3-thiazol-4-yl-[2-[[4-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.4]octan-7-yl]methanone
SMILESO=C(c1cscn1)N1CCC2(CN(Cc3ccc(C(F)(F)F)cc3)C2)C1
InChIInChI=1S/C18H18F3N3OS/c19-18(20,21)14-3-1-13(2-4-14)7-23-9-17(10-23)5-6-24(11-17)16(25)15-8-26-12-22-15/h1-4,8,12H,5-7,9-11H2
InChIKeyPFFCXCGHKJJWPF-UHFFFAOYSA-N
XLogP3.51
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.42
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,3-thiazol-4-yl-[2-[[4-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.4]octan-7-yl]methanone?
The IUPAC name of 1,3-thiazol-4-yl-[2-[[4-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.4]octan-7-yl]methanone (CID 97392766) is 1,3-thiazol-4-yl-[2-[[4-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.4]octan-7-yl]methanone.
What is the SMILES notation for 1,3-thiazol-4-yl-[2-[[4-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.4]octan-7-yl]methanone?
The canonical SMILES for 1,3-thiazol-4-yl-[2-[[4-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.4]octan-7-yl]methanone is O=C(c1cscn1)N1CCC2(CN(Cc3ccc(C(F)(F)F)cc3)C2)C1.
What is the InChIKey of 1,3-thiazol-4-yl-[2-[[4-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.4]octan-7-yl]methanone?
The InChIKey is PFFCXCGHKJJWPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3OS/c19-18(20,21)14-3-1-13(2-4-14)7-23-9-17(10-23)5-6-24(11-17)16(25)15-8-26-12-22-15/h1-4,8,12H,5-7,9-11H2.
What are the key properties of 1,3-thiazol-4-yl-[2-[[4-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.4]octan-7-yl]methanone?
1,3-thiazol-4-yl-[2-[[4-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.4]octan-7-yl]methanone has a molecular weight of 381.42 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-thiazol-4-yl-[2-[[4-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.4]octan-7-yl]methanone is sourced from PubChem (CID 97392766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).