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

C18H26Cl2N4O2S — CID 154886219

IUPAC4-[(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
SMILESCl.Cl.O=c1c2c3c(sc2ncn1[C@H]1COC[C@@H]1N1CCCCC1)CNCC3
InChIInChI=1S/C18H24N4O2S.2ClH/c23-18-16-12-4-5-19-8-15(12)25-17(16)20-11-22(18)14-10-24-9-13(14)21-6-2-1-3-7-21;;/h11,13-14,19H,1-10H2;2*1H/t13-,14-;;/m0../s1
InChIKeyRJYWIDPLHYDNRA-AXEKQOJOSA-N
MW433.41 g/mol
LogP2.37
Rot. Bonds2

About 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

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 (PubChem CID 154886219) has the molecular formula C18H26Cl2N4O2S and a molecular weight of 433.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID154886219
Molecular FormulaC18H26Cl2N4O2S
Molecular Weight433.41 g/mol
Exact Mass432.12
IUPAC Name4-[(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
SMILESCl.Cl.O=c1c2c3c(sc2ncn1[C@H]1COC[C@@H]1N1CCCCC1)CNCC3
InChIInChI=1S/C18H24N4O2S.2ClH/c23-18-16-12-4-5-19-8-15(12)25-17(16)20-11-22(18)14-10-24-9-13(14)21-6-2-1-3-7-21;;/h11,13-14,19H,1-10H2;2*1H/t13-,14-;;/m0../s1
InChIKeyRJYWIDPLHYDNRA-AXEKQOJOSA-N
XLogP2.37
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.41
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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-[(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-[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
4-[(2S)-2-hydroxy-2-pyridin-3-ylethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 95122129
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-[(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
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-[(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
(7S)-3-butyl-7-piperidin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 42168318

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cl.Cl.O=c1c2c3c(sc2ncn1[C@H]1COC[C@@H]1N1CCCCC1)CNCC3.
What is the InChIKey of 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?
The InChIKey is RJYWIDPLHYDNRA-AXEKQOJOSA-N. The full InChI is InChI=1S/C18H24N4O2S.2ClH/c23-18-16-12-4-5-19-8-15(12)25-17(16)20-11-22(18)14-10-24-9-13(14)21-6-2-1-3-7-21;;/h11,13-14,19H,1-10H2;2*1H/t13-,14-;;/m0../s1.
What are the key properties of 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?
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 has a molecular weight of 433.41 g/mol, XLogP of 2.37, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 154886219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).