[(6S)-11-pyrazin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]-thiophen-2-ylmethanone

C18H22N4O2S — CID 97372929

IUPAC[(6S)-11-pyrazin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1CCC[C@@]2(COCCN(c3cnccn3)C2)C1
InChIInChI=1S/C18H22N4O2S/c23-17(15-3-1-10-25-15)22-7-2-4-18(13-22)12-21(8-9-24-14-18)16-11-19-5-6-20-16/h1,3,5-6,10-11H,2,4,7-9,12-14H2/t18-/m0/s1
InChIKeyBLJKUWVWOOXJEJ-SFHVURJKSA-N
MW358.47 g/mol
LogP2.30
Rot. Bonds2

About [(6S)-11-pyrazin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]-thiophen-2-ylmethanone

[(6S)-11-pyrazin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]-thiophen-2-ylmethanone (PubChem CID 97372929) has the molecular formula C18H22N4O2S and a molecular weight of 358.47 g/mol. Its IUPAC name is [(6S)-11-pyrazin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[(6S)-11-pyrazin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]-thiophen-2-ylmethanone
PubChem CID97372929
Molecular FormulaC18H22N4O2S
Molecular Weight358.47 g/mol
Exact Mass358.15
IUPAC Name[(6S)-11-pyrazin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1CCC[C@@]2(COCCN(c3cnccn3)C2)C1
InChIInChI=1S/C18H22N4O2S/c23-17(15-3-1-10-25-15)22-7-2-4-18(13-22)12-21(8-9-24-14-18)16-11-19-5-6-20-16/h1,3,5-6,10-11H,2,4,7-9,12-14H2/t18-/m0/s1
InChIKeyBLJKUWVWOOXJEJ-SFHVURJKSA-N
XLogP2.30
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.47
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(6S)-11-pyrazin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]-pyrrolidin-1-ylmethanone
CID 97372938
(1-methylpyrrol-2-yl)-(11-pyrazin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)methanone
CID 131654156
(6S)-11-pyrazin-2-yl-2-(thiophen-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane
CID 97494805
11-pyrazin-2-yl-2-(thiophen-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
CID 155841525
(11-pyrazin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
CID 155864338
furan-3-yl-(11-pyrazin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 155837244
2-phenyl-11-pyrazin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane
CID 134070420
pyridin-3-yl-(11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)methanone
CID 134072843
(6R)-2-methylsulfonyl-11-pyrazin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane
CID 97494819
(6R)-2-benzyl-11-pyrazin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane
CID 97494806
[(5S)-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-thiophen-2-ylmethanone
CID 97384978
[(5R)-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-thiophen-2-ylmethanone
CID 97384979

Frequently Asked Questions

What is the IUPAC name of [(6S)-11-pyrazin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]-thiophen-2-ylmethanone?
The IUPAC name of [(6S)-11-pyrazin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]-thiophen-2-ylmethanone (CID 97372929) is [(6S)-11-pyrazin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [(6S)-11-pyrazin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [(6S)-11-pyrazin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]-thiophen-2-ylmethanone is O=C(c1cccs1)N1CCC[C@@]2(COCCN(c3cnccn3)C2)C1.
What is the InChIKey of [(6S)-11-pyrazin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]-thiophen-2-ylmethanone?
The InChIKey is BLJKUWVWOOXJEJ-SFHVURJKSA-N. The full InChI is InChI=1S/C18H22N4O2S/c23-17(15-3-1-10-25-15)22-7-2-4-18(13-22)12-21(8-9-24-14-18)16-11-19-5-6-20-16/h1,3,5-6,10-11H,2,4,7-9,12-14H2/t18-/m0/s1.
What are the key properties of [(6S)-11-pyrazin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]-thiophen-2-ylmethanone?
[(6S)-11-pyrazin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]-thiophen-2-ylmethanone has a molecular weight of 358.47 g/mol, XLogP of 2.30, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S)-11-pyrazin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 97372929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).