4-[(3S)-1-oxaspiro[4.5]decan-3-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

C18H23N3O2S — CID 95125382

IUPAC4-[(3S)-1-oxaspiro[4.5]decan-3-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESO=c1c2c3c(sc2ncn1[C@@H]1COC2(CCCCC2)C1)CNCC3
InChIInChI=1S/C18H23N3O2S/c22-17-15-13-4-7-19-9-14(13)24-16(15)20-11-21(17)12-8-18(23-10-12)5-2-1-3-6-18/h11-12,19H,1-10H2/t12-/m0/s1
InChIKeyBEGQPEKCJAKFCG-LBPRGKRZSA-N
MW345.47 g/mol
LogP2.77
Rot. Bonds1

About 4-[(3S)-1-oxaspiro[4.5]decan-3-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

4-[(3S)-1-oxaspiro[4.5]decan-3-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (PubChem CID 95125382) has the molecular formula C18H23N3O2S and a molecular weight of 345.47 g/mol. Its IUPAC name is 4-[(3S)-1-oxaspiro[4.5]decan-3-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.

Molecular Properties

Compound Name4-[(3S)-1-oxaspiro[4.5]decan-3-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
PubChem CID95125382
Molecular FormulaC18H23N3O2S
Molecular Weight345.47 g/mol
Exact Mass345.15
IUPAC Name4-[(3S)-1-oxaspiro[4.5]decan-3-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESO=c1c2c3c(sc2ncn1[C@@H]1COC2(CCCCC2)C1)CNCC3
InChIInChI=1S/C18H23N3O2S/c22-17-15-13-4-7-19-9-14(13)24-16(15)20-11-21(17)12-8-18(23-10-12)5-2-1-3-6-18/h11-12,19H,1-10H2/t12-/m0/s1
InChIKeyBEGQPEKCJAKFCG-LBPRGKRZSA-N
XLogP2.77
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[(3S)-1-oxaspiro[4.5]decan-3-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one with MolForge

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Related Compounds

4-[(3R,4R)-4-piperidin-1-yloxolan-3-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one;dihydrochloride
CID 154886219
4-[(3S)-1-benzylpiperidin-3-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 50983831
(7R)-7-methyl-3-piperidin-4-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 51494328
4-[1-(3,5-difluorophenyl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 174205985
ethyl 1-(3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)cyclobutane-1-carboxylate
CID 50960934
4-[(1S)-1-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 95125118
4-(1-phenylpropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 174203540
4-[(4-methylsulfonylmorpholin-2-yl)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 50978993
4-[(1R)-1-(2,4-difluorophenyl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 165127948
4-[(2-phenyl-1,3-thiazol-5-yl)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 70733293
4-[(1S)-2,2,2-trifluoro-1-phenylethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 165127934
4-[(2R)-2-(diethylamino)-2-(furan-2-yl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 95121022

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-1-oxaspiro[4.5]decan-3-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The IUPAC name of 4-[(3S)-1-oxaspiro[4.5]decan-3-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (CID 95125382) is 4-[(3S)-1-oxaspiro[4.5]decan-3-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.
What is the SMILES notation for 4-[(3S)-1-oxaspiro[4.5]decan-3-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The canonical SMILES for 4-[(3S)-1-oxaspiro[4.5]decan-3-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is O=c1c2c3c(sc2ncn1[C@@H]1COC2(CCCCC2)C1)CNCC3.
What is the InChIKey of 4-[(3S)-1-oxaspiro[4.5]decan-3-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The InChIKey is BEGQPEKCJAKFCG-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H23N3O2S/c22-17-15-13-4-7-19-9-14(13)24-16(15)20-11-21(17)12-8-18(23-10-12)5-2-1-3-6-18/h11-12,19H,1-10H2/t12-/m0/s1.
What are the key properties of 4-[(3S)-1-oxaspiro[4.5]decan-3-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
4-[(3S)-1-oxaspiro[4.5]decan-3-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one has a molecular weight of 345.47 g/mol, XLogP of 2.77, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-1-oxaspiro[4.5]decan-3-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is sourced from PubChem (CID 95125382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).