[1-[(9-tert-butyl-5-oxo-5λ4-thia-8,10-diazatricyclo[4.4.0.02,4]deca-1(6),7,9-trien-7-yl)amino]cyclobutyl]methanol

C16H23N3O2S — CID 176868462

IUPAC[1-[(9-tert-butyl-5-oxo-5λ4-thia-8,10-diazatricyclo[4.4.0.02,4]deca-1(6),7,9-trien-7-yl)amino]cyclobutyl]methanol
SMILESCC(C)(C)c1nc(NC2(CO)CCC2)c2c(n1)C1CC1S2=O
InChIInChI=1S/C16H23N3O2S/c1-15(2,3)14-17-11-9-7-10(9)22(21)12(11)13(18-14)19-16(8-20)5-4-6-16/h9-10,20H,4-8H2,1-3H3,(H,17,18,19)
InChIKeyAAKAVZZVWLGYIS-UHFFFAOYSA-N
MW321.45 g/mol
LogP2.08
Rot. Bonds3

About [1-[(9-tert-butyl-5-oxo-5λ4-thia-8,10-diazatricyclo[4.4.0.02,4]deca-1(6),7,9-trien-7-yl)amino]cyclobutyl]methanol

[1-[(9-tert-butyl-5-oxo-5λ4-thia-8,10-diazatricyclo[4.4.0.02,4]deca-1(6),7,9-trien-7-yl)amino]cyclobutyl]methanol (PubChem CID 176868462) has the molecular formula C16H23N3O2S and a molecular weight of 321.45 g/mol. Its IUPAC name is [1-[(9-tert-butyl-5-oxo-5λ4-thia-8,10-diazatricyclo[4.4.0.02,4]deca-1(6),7,9-trien-7-yl)amino]cyclobutyl]methanol.

Molecular Properties

Compound Name[1-[(9-tert-butyl-5-oxo-5λ4-thia-8,10-diazatricyclo[4.4.0.02,4]deca-1(6),7,9-trien-7-yl)amino]cyclobutyl]methanol
PubChem CID176868462
Molecular FormulaC16H23N3O2S
Molecular Weight321.45 g/mol
Exact Mass321.15
IUPAC Name[1-[(9-tert-butyl-5-oxo-5λ4-thia-8,10-diazatricyclo[4.4.0.02,4]deca-1(6),7,9-trien-7-yl)amino]cyclobutyl]methanol
SMILESCC(C)(C)c1nc(NC2(CO)CCC2)c2c(n1)C1CC1S2=O
InChIInChI=1S/C16H23N3O2S/c1-15(2,3)14-17-11-9-7-10(9)22(21)12(11)13(18-14)19-16(8-20)5-4-6-16/h9-10,20H,4-8H2,1-3H3,(H,17,18,19)
InChIKeyAAKAVZZVWLGYIS-UHFFFAOYSA-N
XLogP2.08
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.45
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [1-[(9-tert-butyl-5-oxo-5λ4-thia-8,10-diazatricyclo[4.4.0.02,4]deca-1(6),7,9-trien-7-yl)amino]cyclobutyl]methanol with MolForge

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Related Compounds

[1-[[(5R)-9-[6-(5-chloropyrimidin-2-yl)-3-azabicyclo[3.1.1]heptan-3-yl]-5-oxo-5λ4-thia-8,10-diazatricyclo[4.4.0.02,4]deca-1(6),7,9-trien-7-yl]amino]cyclobutyl]methanol
CID 176869187
[1-[[(5S)-9-[3-(5-chloropyrimidin-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]-5-oxo-5λ4-thia-8,10-diazatricyclo[4.4.0.02,4]deca-1(6),7,9-trien-7-yl]amino]cyclobutyl]methanol
CID 176867696
[1-[[(7S)-11-[4-(4-chlorophenyl)piperidin-1-yl]-7-oxo-7λ4-thia-10,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-9-yl]amino]cyclobutyl]methanol
CID 176866963
[1-[[2-tert-butyl-6-(methylamino)pyrimidin-4-yl]amino]cyclopentyl]methanol
CID 80957612
[1-[(6-amino-2-tert-butylpyrimidin-4-yl)amino]cyclopentyl]methanol
CID 80957689
[6-ethyl-4-[[1-(hydroxymethyl)cyclobutyl]amino]-2-oxo-1H-pyrimidin-5-yl]-oxosulfanium
CID 177144771
(E)-3-[[1-[(2-tert-butyl-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)amino]cyclobutyl]methylamino]-3-(methylamino)prop-2-enenitrile
CID 176866981
[1-[[(5R)-2-[methyl-[2-(oxan-4-yl)ethyl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
CID 164607273
[1-[[(5R)-2-[6-(4-chlorophenyl)-3-azabicyclo[3.1.1]heptan-3-yl]-6,6-dimethyl-5-oxo-7H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
CID 176866502
[1-[[(5R)-2-[6-(4-chlorophenyl)-3-azabicyclo[3.1.0]hexan-3-yl]-6,6-dimethyl-5-oxo-7H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
CID 176868736
[1-[[(5R)-2-[6-(5-chloropyrimidin-2-yl)-3-azabicyclo[3.1.1]heptan-3-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
CID 176868875
[1-[[(1S)-5-[5-(4-chlorophenyl)-2-azabicyclo[2.2.1]heptan-2-yl]-1-oxo-[1,3]oxathiolo[5,4-d]pyrimidin-7-yl]amino]cyclobutyl]methanol
CID 176866311

Frequently Asked Questions

What is the IUPAC name of [1-[(9-tert-butyl-5-oxo-5λ4-thia-8,10-diazatricyclo[4.4.0.02,4]deca-1(6),7,9-trien-7-yl)amino]cyclobutyl]methanol?
The IUPAC name of [1-[(9-tert-butyl-5-oxo-5λ4-thia-8,10-diazatricyclo[4.4.0.02,4]deca-1(6),7,9-trien-7-yl)amino]cyclobutyl]methanol (CID 176868462) is [1-[(9-tert-butyl-5-oxo-5λ4-thia-8,10-diazatricyclo[4.4.0.02,4]deca-1(6),7,9-trien-7-yl)amino]cyclobutyl]methanol.
What is the SMILES notation for [1-[(9-tert-butyl-5-oxo-5λ4-thia-8,10-diazatricyclo[4.4.0.02,4]deca-1(6),7,9-trien-7-yl)amino]cyclobutyl]methanol?
The canonical SMILES for [1-[(9-tert-butyl-5-oxo-5λ4-thia-8,10-diazatricyclo[4.4.0.02,4]deca-1(6),7,9-trien-7-yl)amino]cyclobutyl]methanol is CC(C)(C)c1nc(NC2(CO)CCC2)c2c(n1)C1CC1S2=O.
What is the InChIKey of [1-[(9-tert-butyl-5-oxo-5λ4-thia-8,10-diazatricyclo[4.4.0.02,4]deca-1(6),7,9-trien-7-yl)amino]cyclobutyl]methanol?
The InChIKey is AAKAVZZVWLGYIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2S/c1-15(2,3)14-17-11-9-7-10(9)22(21)12(11)13(18-14)19-16(8-20)5-4-6-16/h9-10,20H,4-8H2,1-3H3,(H,17,18,19).
What are the key properties of [1-[(9-tert-butyl-5-oxo-5λ4-thia-8,10-diazatricyclo[4.4.0.02,4]deca-1(6),7,9-trien-7-yl)amino]cyclobutyl]methanol?
[1-[(9-tert-butyl-5-oxo-5λ4-thia-8,10-diazatricyclo[4.4.0.02,4]deca-1(6),7,9-trien-7-yl)amino]cyclobutyl]methanol has a molecular weight of 321.45 g/mol, XLogP of 2.08, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(9-tert-butyl-5-oxo-5λ4-thia-8,10-diazatricyclo[4.4.0.02,4]deca-1(6),7,9-trien-7-yl)amino]cyclobutyl]methanol is sourced from PubChem (CID 176868462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).