2-(4-chlorophenyl)-5-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanylmethyl]-1,3,4-oxadiazole

C19H15ClN4OS2 — CID 2117428

IUPAC2-(4-chlorophenyl)-5-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanylmethyl]-1,3,4-oxadiazole
SMILESCc1nc(SCc2nnc(-c3ccc(Cl)cc3)o2)c2c3c(sc2n1)CCC3
InChIInChI=1S/C19H15ClN4OS2/c1-10-21-18(16-13-3-2-4-14(13)27-19(16)22-10)26-9-15-23-24-17(25-15)11-5-7-12(20)8-6-11/h5-8H,2-4,9H2,1H3
InChIKeyNKJIILZWLJOYIX-UHFFFAOYSA-N
MW414.94 g/mol
LogP5.48
Rot. Bonds4

About 2-(4-chlorophenyl)-5-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanylmethyl]-1,3,4-oxadiazole

2-(4-chlorophenyl)-5-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanylmethyl]-1,3,4-oxadiazole (PubChem CID 2117428) has the molecular formula C19H15ClN4OS2 and a molecular weight of 414.94 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-5-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanylmethyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(4-chlorophenyl)-5-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanylmethyl]-1,3,4-oxadiazole
PubChem CID2117428
Molecular FormulaC19H15ClN4OS2
Molecular Weight414.94 g/mol
Exact Mass414.04
IUPAC Name2-(4-chlorophenyl)-5-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanylmethyl]-1,3,4-oxadiazole
SMILESCc1nc(SCc2nnc(-c3ccc(Cl)cc3)o2)c2c3c(sc2n1)CCC3
InChIInChI=1S/C19H15ClN4OS2/c1-10-21-18(16-13-3-2-4-14(13)27-19(16)22-10)26-9-15-23-24-17(25-15)11-5-7-12(20)8-6-11/h5-8H,2-4,9H2,1H3
InChIKeyNKJIILZWLJOYIX-UHFFFAOYSA-N
XLogP5.48
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.94
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-(4-chlorophenyl)-5-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanylmethyl]-1,3,4-oxadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-5-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanylmethyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(4-chlorophenyl)-5-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanylmethyl]-1,3,4-oxadiazole (CID 2117428) is 2-(4-chlorophenyl)-5-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanylmethyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(4-chlorophenyl)-5-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanylmethyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(4-chlorophenyl)-5-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanylmethyl]-1,3,4-oxadiazole is Cc1nc(SCc2nnc(-c3ccc(Cl)cc3)o2)c2c3c(sc2n1)CCC3.
What is the InChIKey of 2-(4-chlorophenyl)-5-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanylmethyl]-1,3,4-oxadiazole?
The InChIKey is NKJIILZWLJOYIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN4OS2/c1-10-21-18(16-13-3-2-4-14(13)27-19(16)22-10)26-9-15-23-24-17(25-15)11-5-7-12(20)8-6-11/h5-8H,2-4,9H2,1H3.
What are the key properties of 2-(4-chlorophenyl)-5-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanylmethyl]-1,3,4-oxadiazole?
2-(4-chlorophenyl)-5-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanylmethyl]-1,3,4-oxadiazole has a molecular weight of 414.94 g/mol, XLogP of 5.48, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-5-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanylmethyl]-1,3,4-oxadiazole is sourced from PubChem (CID 2117428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).