2-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-1-(5-oxa-2-azaspiro[3.4]octan-2-yl)ethanone

C19H24N4O2S — CID 167687073

IUPAC2-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-1-(5-oxa-2-azaspiro[3.4]octan-2-yl)ethanone
SMILESC[C@H](Sc1nncn1C)c1cccc(CC(=O)N2CC3(CCCO3)C2)c1
InChIInChI=1S/C19H24N4O2S/c1-14(26-18-21-20-13-22(18)2)16-6-3-5-15(9-16)10-17(24)23-11-19(12-23)7-4-8-25-19/h3,5-6,9,13-14H,4,7-8,10-12H2,1-2H3/t14-/m0/s1
InChIKeyWJGRSZYGOHGBEP-AWEZNQCLSA-N
MW372.49 g/mol
LogP2.60
Rot. Bonds5

About 2-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-1-(5-oxa-2-azaspiro[3.4]octan-2-yl)ethanone

2-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-1-(5-oxa-2-azaspiro[3.4]octan-2-yl)ethanone (PubChem CID 167687073) has the molecular formula C19H24N4O2S and a molecular weight of 372.49 g/mol. Its IUPAC name is 2-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-1-(5-oxa-2-azaspiro[3.4]octan-2-yl)ethanone.

Molecular Properties

Compound Name2-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-1-(5-oxa-2-azaspiro[3.4]octan-2-yl)ethanone
PubChem CID167687073
Molecular FormulaC19H24N4O2S
Molecular Weight372.49 g/mol
Exact Mass372.16
IUPAC Name2-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-1-(5-oxa-2-azaspiro[3.4]octan-2-yl)ethanone
SMILESC[C@H](Sc1nncn1C)c1cccc(CC(=O)N2CC3(CCCO3)C2)c1
InChIInChI=1S/C19H24N4O2S/c1-14(26-18-21-20-13-22(18)2)16-6-3-5-15(9-16)10-17(24)23-11-19(12-23)7-4-8-25-19/h3,5-6,9,13-14H,4,7-8,10-12H2,1-2H3/t14-/m0/s1
InChIKeyWJGRSZYGOHGBEP-AWEZNQCLSA-N
XLogP2.60
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-1-(5-oxa-2-azaspiro[3.4]octan-2-yl)ethanone?
The IUPAC name of 2-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-1-(5-oxa-2-azaspiro[3.4]octan-2-yl)ethanone (CID 167687073) is 2-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-1-(5-oxa-2-azaspiro[3.4]octan-2-yl)ethanone.
What is the SMILES notation for 2-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-1-(5-oxa-2-azaspiro[3.4]octan-2-yl)ethanone?
The canonical SMILES for 2-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-1-(5-oxa-2-azaspiro[3.4]octan-2-yl)ethanone is C[C@H](Sc1nncn1C)c1cccc(CC(=O)N2CC3(CCCO3)C2)c1.
What is the InChIKey of 2-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-1-(5-oxa-2-azaspiro[3.4]octan-2-yl)ethanone?
The InChIKey is WJGRSZYGOHGBEP-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H24N4O2S/c1-14(26-18-21-20-13-22(18)2)16-6-3-5-15(9-16)10-17(24)23-11-19(12-23)7-4-8-25-19/h3,5-6,9,13-14H,4,7-8,10-12H2,1-2H3/t14-/m0/s1.
What are the key properties of 2-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-1-(5-oxa-2-azaspiro[3.4]octan-2-yl)ethanone?
2-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-1-(5-oxa-2-azaspiro[3.4]octan-2-yl)ethanone has a molecular weight of 372.49 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-1-(5-oxa-2-azaspiro[3.4]octan-2-yl)ethanone is sourced from PubChem (CID 167687073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).