[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-(2-methylsulfanylpyrimidin-5-yl)methanone

C14H20N4O2S — CID 155918282

IUPAC[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-(2-methylsulfanylpyrimidin-5-yl)methanone
SMILESCSc1ncc(C(=O)N2C[C@H]3COC[C@@H]2CN(C)C3)cn1
InChIInChI=1S/C14H20N4O2S/c1-17-5-10-6-18(12(7-17)9-20-8-10)13(19)11-3-15-14(21-2)16-4-11/h3-4,10,12H,5-9H2,1-2H3/t10-,12-/m0/s1
InChIKeyFCMJODKCOCFFKF-JQWIXIFHSA-N
MW308.41 g/mol
LogP0.60
Rot. Bonds2

About [(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-(2-methylsulfanylpyrimidin-5-yl)methanone

[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-(2-methylsulfanylpyrimidin-5-yl)methanone (PubChem CID 155918282) has the molecular formula C14H20N4O2S and a molecular weight of 308.41 g/mol. Its IUPAC name is [(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-(2-methylsulfanylpyrimidin-5-yl)methanone.

Molecular Properties

Compound Name[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-(2-methylsulfanylpyrimidin-5-yl)methanone
PubChem CID155918282
Molecular FormulaC14H20N4O2S
Molecular Weight308.41 g/mol
Exact Mass308.13
IUPAC Name[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-(2-methylsulfanylpyrimidin-5-yl)methanone
SMILESCSc1ncc(C(=O)N2C[C@H]3COC[C@@H]2CN(C)C3)cn1
InChIInChI=1S/C14H20N4O2S/c1-17-5-10-6-18(12(7-17)9-20-8-10)13(19)11-3-15-14(21-2)16-4-11/h3-4,10,12H,5-9H2,1-2H3/t10-,12-/m0/s1
InChIKeyFCMJODKCOCFFKF-JQWIXIFHSA-N
XLogP0.60
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.41
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2-anilinopyrimidin-5-yl)-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone
CID 135093194
(5-chloro-2-pyridinyl)-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone
CID 135087234
(4-fluoro-3-methoxyphenyl)-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone
CID 135107346
(1S,5S)-7-methyl-9-[(2-methylsulfanylpyrimidin-5-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decane
CID 135107059
(3-chlorophenyl)-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone
CID 135103883
[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-(3-methyl-2-pyridinyl)methanone
CID 155918315
3-fluoro-5-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane-9-carbonyl]benzonitrile
CID 135097085
[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-[4-(1H-pyrazol-5-yl)phenyl]methanone
CID 135119293
[2-(methylamino)-3-pyridinyl]-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone
CID 135088216
[(1S,5R)-6-(2-methylsulfanylpyrimidine-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-4-ylmethanone
CID 72920406
[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-thiophen-2-ylmethanone
CID 135089744
[3-(4-hydroxyphenyl)phenyl]-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone
CID 135090809

Frequently Asked Questions

What is the IUPAC name of [(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-(2-methylsulfanylpyrimidin-5-yl)methanone?
The IUPAC name of [(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-(2-methylsulfanylpyrimidin-5-yl)methanone (CID 155918282) is [(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-(2-methylsulfanylpyrimidin-5-yl)methanone.
What is the SMILES notation for [(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-(2-methylsulfanylpyrimidin-5-yl)methanone?
The canonical SMILES for [(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-(2-methylsulfanylpyrimidin-5-yl)methanone is CSc1ncc(C(=O)N2C[C@H]3COC[C@@H]2CN(C)C3)cn1.
What is the InChIKey of [(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-(2-methylsulfanylpyrimidin-5-yl)methanone?
The InChIKey is FCMJODKCOCFFKF-JQWIXIFHSA-N. The full InChI is InChI=1S/C14H20N4O2S/c1-17-5-10-6-18(12(7-17)9-20-8-10)13(19)11-3-15-14(21-2)16-4-11/h3-4,10,12H,5-9H2,1-2H3/t10-,12-/m0/s1.
What are the key properties of [(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-(2-methylsulfanylpyrimidin-5-yl)methanone?
[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-(2-methylsulfanylpyrimidin-5-yl)methanone has a molecular weight of 308.41 g/mol, XLogP of 0.60, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-(2-methylsulfanylpyrimidin-5-yl)methanone is sourced from PubChem (CID 155918282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).