4-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one;hydrochloride

C19H18ClN5O2S — CID 154885551

IUPAC4-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one;hydrochloride
SMILESCc1cccc(-c2noc(Cn3cnc4sc5c(c4c3=O)CCNC5)n2)c1.Cl
InChIInChI=1S/C19H17N5O2S.ClH/c1-11-3-2-4-12(7-11)17-22-15(26-23-17)9-24-10-21-18-16(19(24)25)13-5-6-20-8-14(13)27-18;/h2-4,7,10,20H,5-6,8-9H2,1H3;1H
InChIKeyGEEUXHCWAPMXNO-UHFFFAOYSA-N
MW415.91 g/mol
LogP2.93
Rot. Bonds3

About 4-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one;hydrochloride

4-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one;hydrochloride (PubChem CID 154885551) has the molecular formula C19H18ClN5O2S and a molecular weight of 415.91 g/mol. Its IUPAC name is 4-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one;hydrochloride.

Molecular Properties

Compound Name4-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one;hydrochloride
PubChem CID154885551
Molecular FormulaC19H18ClN5O2S
Molecular Weight415.91 g/mol
Exact Mass415.09
IUPAC Name4-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one;hydrochloride
SMILESCc1cccc(-c2noc(Cn3cnc4sc5c(c4c3=O)CCNC5)n2)c1.Cl
InChIInChI=1S/C19H17N5O2S.ClH/c1-11-3-2-4-12(7-11)17-22-15(26-23-17)9-24-10-21-18-16(19(24)25)13-5-6-20-8-14(13)27-18;/h2-4,7,10,20H,5-6,8-9H2,1H3;1H
InChIKeyGEEUXHCWAPMXNO-UHFFFAOYSA-N
XLogP2.93
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.91
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one;hydrochloride with MolForge

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Related Compounds

4-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 112795640
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-[[2-(2-methylimidazol-1-yl)phenyl]methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 50974723
4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 75402578
4-(imidazo[1,2-a]pyridin-2-ylmethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 70758824
3-[(3-chlorophenyl)methyl]-5-methyl-6-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]thieno[2,3-d]pyrimidin-4-one
CID 53331942
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
(7R)-3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 39733120
4-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-2-one
CID 36925300
4-(4-pyridin-2-ylbutyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 50975714
11-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 16764800
3-(3-methylphenyl)-5-[(3-methyl-1,2,4-triazol-4-yl)methyl]-1,2,4-oxadiazole
CID 110167726

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one;hydrochloride?
The IUPAC name of 4-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one;hydrochloride (CID 154885551) is 4-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one;hydrochloride.
What is the SMILES notation for 4-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one;hydrochloride?
The canonical SMILES for 4-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one;hydrochloride is Cc1cccc(-c2noc(Cn3cnc4sc5c(c4c3=O)CCNC5)n2)c1.Cl.
What is the InChIKey of 4-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one;hydrochloride?
The InChIKey is GEEUXHCWAPMXNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O2S.ClH/c1-11-3-2-4-12(7-11)17-22-15(26-23-17)9-24-10-21-18-16(19(24)25)13-5-6-20-8-14(13)27-18;/h2-4,7,10,20H,5-6,8-9H2,1H3;1H.
What are the key properties of 4-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one;hydrochloride?
4-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one;hydrochloride has a molecular weight of 415.91 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one;hydrochloride is sourced from PubChem (CID 154885551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).