3-methyl-4-[1-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)pyrrolidin-2-yl]-1,2,5-oxadiazole;dihydrochloride

C16H20Cl2N6OS — CID 154890968

IUPAC3-methyl-4-[1-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)pyrrolidin-2-yl]-1,2,5-oxadiazole;dihydrochloride
SMILESCc1nonc1C1CCCN1c1ncnc2sc3c(c12)CCNC3.Cl.Cl
InChIInChI=1S/C16H18N6OS.2ClH/c1-9-14(21-23-20-9)11-3-2-6-22(11)15-13-10-4-5-17-7-12(10)24-16(13)19-8-18-15;;/h8,11,17H,2-7H2,1H3;2*1H
InChIKeyIMEMSRSDCWTHBJ-UHFFFAOYSA-N
MW415.35 g/mol
LogP3.21
Rot. Bonds2

About 3-methyl-4-[1-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)pyrrolidin-2-yl]-1,2,5-oxadiazole;dihydrochloride

3-methyl-4-[1-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)pyrrolidin-2-yl]-1,2,5-oxadiazole;dihydrochloride (PubChem CID 154890968) has the molecular formula C16H20Cl2N6OS and a molecular weight of 415.35 g/mol. Its IUPAC name is 3-methyl-4-[1-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)pyrrolidin-2-yl]-1,2,5-oxadiazole;dihydrochloride.

Molecular Properties

Compound Name3-methyl-4-[1-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)pyrrolidin-2-yl]-1,2,5-oxadiazole;dihydrochloride
PubChem CID154890968
Molecular FormulaC16H20Cl2N6OS
Molecular Weight415.35 g/mol
Exact Mass414.08
IUPAC Name3-methyl-4-[1-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)pyrrolidin-2-yl]-1,2,5-oxadiazole;dihydrochloride
SMILESCc1nonc1C1CCCN1c1ncnc2sc3c(c12)CCNC3.Cl.Cl
InChIInChI=1S/C16H18N6OS.2ClH/c1-9-14(21-23-20-9)11-3-2-6-22(11)15-13-10-4-5-17-7-12(10)24-16(13)19-8-18-15;;/h8,11,17H,2-7H2,1H3;2*1H
InChIKeyIMEMSRSDCWTHBJ-UHFFFAOYSA-N
XLogP3.21
TPSA79.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.35
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-methyl-4-[1-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)pyrrolidin-2-yl]-1,2,5-oxadiazole;dihydrochloride with MolForge

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Related Compounds

2-[(2S)-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]propan-2-ol
CID 97075973
(7R)-4-(azepan-1-yl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 703876
3-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene
CID 50960500
N-methyl-N-[(3S)-1-methylpyrrolidin-3-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
CID 95144552
(7S)-7-methyl-4-(4-methylpiperidin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 703878
(7R)-7-methyl-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1,4-diazepan-5-one
CID 95617591
(2S)-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyrrolidine-2-carboxylate
CID 11899948
(2R)-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyrrolidine-2-carboxylate
CID 7367723
4-methyl-2-[1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]cyclohexan-1-ol
CID 119037589
(3R)-1-[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperidin-3-ol
CID 92785091
5,6-dimethyl-4-[2-(2-methylphenyl)pyrrolidin-1-yl]thieno[2,3-d]pyrimidine
CID 71891726
[1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperidin-3-yl]methanol
CID 17424305

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[1-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)pyrrolidin-2-yl]-1,2,5-oxadiazole;dihydrochloride?
The IUPAC name of 3-methyl-4-[1-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)pyrrolidin-2-yl]-1,2,5-oxadiazole;dihydrochloride (CID 154890968) is 3-methyl-4-[1-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)pyrrolidin-2-yl]-1,2,5-oxadiazole;dihydrochloride.
What is the SMILES notation for 3-methyl-4-[1-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)pyrrolidin-2-yl]-1,2,5-oxadiazole;dihydrochloride?
The canonical SMILES for 3-methyl-4-[1-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)pyrrolidin-2-yl]-1,2,5-oxadiazole;dihydrochloride is Cc1nonc1C1CCCN1c1ncnc2sc3c(c12)CCNC3.Cl.Cl.
What is the InChIKey of 3-methyl-4-[1-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)pyrrolidin-2-yl]-1,2,5-oxadiazole;dihydrochloride?
The InChIKey is IMEMSRSDCWTHBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6OS.2ClH/c1-9-14(21-23-20-9)11-3-2-6-22(11)15-13-10-4-5-17-7-12(10)24-16(13)19-8-18-15;;/h8,11,17H,2-7H2,1H3;2*1H.
What are the key properties of 3-methyl-4-[1-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)pyrrolidin-2-yl]-1,2,5-oxadiazole;dihydrochloride?
3-methyl-4-[1-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)pyrrolidin-2-yl]-1,2,5-oxadiazole;dihydrochloride has a molecular weight of 415.35 g/mol, XLogP of 3.21, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[1-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)pyrrolidin-2-yl]-1,2,5-oxadiazole;dihydrochloride is sourced from PubChem (CID 154890968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).