10-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

C19H16N4O2S2 — CID 7854802

IUPAC10-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
SMILESCc1ccc(-c2nnc(SCc3nc4sc5c(c4c(=O)[nH]3)CCC5)o2)cc1
InChIInChI=1S/C19H16N4O2S2/c1-10-5-7-11(8-6-10)17-22-23-19(25-17)26-9-14-20-16(24)15-12-3-2-4-13(12)27-18(15)21-14/h5-8H,2-4,9H2,1H3,(H,20,21,24)
InChIKeyXHRFASFXRFCICF-UHFFFAOYSA-N
MW396.50 g/mol
LogP4.12
Rot. Bonds4

About 10-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

10-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one (PubChem CID 7854802) has the molecular formula C19H16N4O2S2 and a molecular weight of 396.50 g/mol. Its IUPAC name is 10-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one.

Molecular Properties

Compound Name10-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
PubChem CID7854802
Molecular FormulaC19H16N4O2S2
Molecular Weight396.50 g/mol
Exact Mass396.07
IUPAC Name10-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
SMILESCc1ccc(-c2nnc(SCc3nc4sc5c(c4c(=O)[nH]3)CCC5)o2)cc1
InChIInChI=1S/C19H16N4O2S2/c1-10-5-7-11(8-6-10)17-22-23-19(25-17)26-9-14-20-16(24)15-12-3-2-4-13(12)27-18(15)21-14/h5-8H,2-4,9H2,1H3,(H,20,21,24)
InChIKeyXHRFASFXRFCICF-UHFFFAOYSA-N
XLogP4.12
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.50
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 10-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one with MolForge

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Related Compounds

10-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 29201816
5,6-dimethyl-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 40566612
2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 46815651
2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3873811
2-[(2,3,5,6-tetramethylphenyl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7536389
2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 3617006
10-(1,3-thiazol-2-ylsulfanylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 47365130
2-(4-fluorophenyl)-5-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]-1,3,4-oxadiazole
CID 9333751
10-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 4042702
10-[[5-(4-chlorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 5029688
6-acetyl-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 2569185
10-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 29463547

Frequently Asked Questions

What is the IUPAC name of 10-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The IUPAC name of 10-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one (CID 7854802) is 10-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one.
What is the SMILES notation for 10-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The canonical SMILES for 10-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one is Cc1ccc(-c2nnc(SCc3nc4sc5c(c4c(=O)[nH]3)CCC5)o2)cc1.
What is the InChIKey of 10-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The InChIKey is XHRFASFXRFCICF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O2S2/c1-10-5-7-11(8-6-10)17-22-23-19(25-17)26-9-14-20-16(24)15-12-3-2-4-13(12)27-18(15)21-14/h5-8H,2-4,9H2,1H3,(H,20,21,24).
What are the key properties of 10-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
10-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one has a molecular weight of 396.50 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one is sourced from PubChem (CID 7854802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).