13-(4-methylphenyl)-9-(2-oxo-2-piperidin-1-ylethyl)-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-10-one

C24H27N3O2S — CID 3170579

IUPAC13-(4-methylphenyl)-9-(2-oxo-2-piperidin-1-ylethyl)-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-10-one
SMILESCc1ccc(C2=NCC(=O)N(CC(=O)N3CCCCC3)c3sc4c(c32)CCC4)cc1
InChIInChI=1S/C24H27N3O2S/c1-16-8-10-17(11-9-16)23-22-18-6-5-7-19(18)30-24(22)27(20(28)14-25-23)15-21(29)26-12-3-2-4-13-26/h8-11H,2-7,12-15H2,1H3
InChIKeyXHWBZVCEODHZKJ-UHFFFAOYSA-N
MW421.57 g/mol
LogP3.74
Rot. Bonds3

About 13-(4-methylphenyl)-9-(2-oxo-2-piperidin-1-ylethyl)-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-10-one

13-(4-methylphenyl)-9-(2-oxo-2-piperidin-1-ylethyl)-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-10-one (PubChem CID 3170579) has the molecular formula C24H27N3O2S and a molecular weight of 421.57 g/mol. Its IUPAC name is 13-(4-methylphenyl)-9-(2-oxo-2-piperidin-1-ylethyl)-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-10-one.

Molecular Properties

Compound Name13-(4-methylphenyl)-9-(2-oxo-2-piperidin-1-ylethyl)-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-10-one
PubChem CID3170579
Molecular FormulaC24H27N3O2S
Molecular Weight421.57 g/mol
Exact Mass421.18
IUPAC Name13-(4-methylphenyl)-9-(2-oxo-2-piperidin-1-ylethyl)-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-10-one
SMILESCc1ccc(C2=NCC(=O)N(CC(=O)N3CCCCC3)c3sc4c(c32)CCC4)cc1
InChIInChI=1S/C24H27N3O2S/c1-16-8-10-17(11-9-16)23-22-18-6-5-7-19(18)30-24(22)27(20(28)14-25-23)15-21(29)26-12-3-2-4-13-26/h8-11H,2-7,12-15H2,1H3
InChIKeyXHWBZVCEODHZKJ-UHFFFAOYSA-N
XLogP3.74
TPSA52.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.57
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 13-(4-methylphenyl)-9-(2-oxo-2-piperidin-1-ylethyl)-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-10-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

9-(2-oxo-2-piperidin-1-ylethyl)-13-phenyl-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-10-one
CID 3170573
5-(4-methylphenyl)-1-[2-(4-methylphenyl)-2-oxoethyl]-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one
CID 1169696
methyl 2-(10-oxo-13-phenyl-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-9-yl)acetate
CID 3742037
1-[2-(azepan-1-yl)-2-oxoethyl]-5-(4-methoxyphenyl)-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-2-one
CID 3742449
7-methyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)-5-phenyl-3H-thieno[2,3-e][1,4]diazepin-2-one
CID 3170597
1-[2-(4-methoxyphenyl)-2-oxoethyl]-5-(3-methylphenyl)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one
CID 1169730
2-[13-(4-bromophenyl)-10-oxo-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-9-yl]-N-(furan-2-ylmethyl)acetamide
CID 3187977
7-ethyl-5-(4-methoxyphenyl)-1-(2-oxo-2-piperidin-1-ylethyl)-3H-thieno[2,3-e][1,4]diazepin-2-one
CID 3676239
5-(4-chlorophenyl)-1-(2-morpholin-4-ylethyl)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one
CID 1173764
2-[13-(2-methylphenyl)-10-oxo-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-9-yl]acetonitrile
CID 862833
ethyl 2-[5-(4-tert-butylphenyl)-2-oxo-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-1-yl]propanoate
CID 3188033
1-(2-morpholin-4-ium-4-ylethyl)-5-phenyl-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one
CID 7721711

Frequently Asked Questions

What is the IUPAC name of 13-(4-methylphenyl)-9-(2-oxo-2-piperidin-1-ylethyl)-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-10-one?
The IUPAC name of 13-(4-methylphenyl)-9-(2-oxo-2-piperidin-1-ylethyl)-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-10-one (CID 3170579) is 13-(4-methylphenyl)-9-(2-oxo-2-piperidin-1-ylethyl)-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-10-one.
What is the SMILES notation for 13-(4-methylphenyl)-9-(2-oxo-2-piperidin-1-ylethyl)-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-10-one?
The canonical SMILES for 13-(4-methylphenyl)-9-(2-oxo-2-piperidin-1-ylethyl)-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-10-one is Cc1ccc(C2=NCC(=O)N(CC(=O)N3CCCCC3)c3sc4c(c32)CCC4)cc1.
What is the InChIKey of 13-(4-methylphenyl)-9-(2-oxo-2-piperidin-1-ylethyl)-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-10-one?
The InChIKey is XHWBZVCEODHZKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O2S/c1-16-8-10-17(11-9-16)23-22-18-6-5-7-19(18)30-24(22)27(20(28)14-25-23)15-21(29)26-12-3-2-4-13-26/h8-11H,2-7,12-15H2,1H3.
What are the key properties of 13-(4-methylphenyl)-9-(2-oxo-2-piperidin-1-ylethyl)-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-10-one?
13-(4-methylphenyl)-9-(2-oxo-2-piperidin-1-ylethyl)-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-10-one has a molecular weight of 421.57 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(4-methylphenyl)-9-(2-oxo-2-piperidin-1-ylethyl)-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-10-one is sourced from PubChem (CID 3170579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).