12-[2-[3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]-2-oxoethyl]-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one

C22H27N5O3S — CID 90641447

IUPAC12-[2-[3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]-2-oxoethyl]-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one
SMILESO=C(CC1CSc2nc3c(c(=O)n21)CCC3)N1CCCC(Cc2nc(C3CC3)no2)C1
InChIInChI=1S/C22H27N5O3S/c28-19(10-15-12-31-22-23-17-5-1-4-16(17)21(29)27(15)22)26-8-2-3-13(11-26)9-18-24-20(25-30-18)14-6-7-14/h13-15H,1-12H2
InChIKeyZJYOYRVEJORMPA-UHFFFAOYSA-N
MW441.56 g/mol
LogP2.51
Rot. Bonds5

About 12-[2-[3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]-2-oxoethyl]-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one

12-[2-[3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]-2-oxoethyl]-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one (PubChem CID 90641447) has the molecular formula C22H27N5O3S and a molecular weight of 441.56 g/mol. Its IUPAC name is 12-[2-[3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]-2-oxoethyl]-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one.

Molecular Properties

Compound Name12-[2-[3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]-2-oxoethyl]-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one
PubChem CID90641447
Molecular FormulaC22H27N5O3S
Molecular Weight441.56 g/mol
Exact Mass441.18
IUPAC Name12-[2-[3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]-2-oxoethyl]-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one
SMILESO=C(CC1CSc2nc3c(c(=O)n21)CCC3)N1CCCC(Cc2nc(C3CC3)no2)C1
InChIInChI=1S/C22H27N5O3S/c28-19(10-15-12-31-22-23-17-5-1-4-16(17)21(29)27(15)22)26-8-2-3-13(11-26)9-18-24-20(25-30-18)14-6-7-14/h13-15H,1-12H2
InChIKeyZJYOYRVEJORMPA-UHFFFAOYSA-N
XLogP2.51
TPSA94.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.56
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 12-[2-[3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]-2-oxoethyl]-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-[2-[3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]-2-oxoethyl]-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one?
The IUPAC name of 12-[2-[3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]-2-oxoethyl]-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one (CID 90641447) is 12-[2-[3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]-2-oxoethyl]-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one.
What is the SMILES notation for 12-[2-[3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]-2-oxoethyl]-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one?
The canonical SMILES for 12-[2-[3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]-2-oxoethyl]-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one is O=C(CC1CSc2nc3c(c(=O)n21)CCC3)N1CCCC(Cc2nc(C3CC3)no2)C1.
What is the InChIKey of 12-[2-[3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]-2-oxoethyl]-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one?
The InChIKey is ZJYOYRVEJORMPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O3S/c28-19(10-15-12-31-22-23-17-5-1-4-16(17)21(29)27(15)22)26-8-2-3-13(11-26)9-18-24-20(25-30-18)14-6-7-14/h13-15H,1-12H2.
What are the key properties of 12-[2-[3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]-2-oxoethyl]-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one?
12-[2-[3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]-2-oxoethyl]-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one has a molecular weight of 441.56 g/mol, XLogP of 2.51, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[2-[3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]-2-oxoethyl]-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one is sourced from PubChem (CID 90641447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).