10-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-4-methyl-7-prop-2-enyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one

C21H26N4O2S — CID 95797251

IUPAC10-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-4-methyl-7-prop-2-enyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
SMILESC=CCn1c2cc(C)sc2c2cnn(CC(=O)N3[C@@H](C)CCC[C@@H]3C)c(=O)c21
InChIInChI=1S/C21H26N4O2S/c1-5-9-23-17-10-15(4)28-20(17)16-11-22-24(21(27)19(16)23)12-18(26)25-13(2)7-6-8-14(25)3/h5,10-11,13-14H,1,6-9,12H2,2-4H3/t13-,14-/m0/s1
InChIKeyVDYOGRIRAHPUAE-KBPBESRZSA-N
MW398.53 g/mol
LogP3.70
Rot. Bonds4

About 10-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-4-methyl-7-prop-2-enyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one

10-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-4-methyl-7-prop-2-enyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one (PubChem CID 95797251) has the molecular formula C21H26N4O2S and a molecular weight of 398.53 g/mol. Its IUPAC name is 10-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-4-methyl-7-prop-2-enyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one.

Molecular Properties

Compound Name10-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-4-methyl-7-prop-2-enyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
PubChem CID95797251
Molecular FormulaC21H26N4O2S
Molecular Weight398.53 g/mol
Exact Mass398.18
IUPAC Name10-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-4-methyl-7-prop-2-enyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
SMILESC=CCn1c2cc(C)sc2c2cnn(CC(=O)N3[C@@H](C)CCC[C@@H]3C)c(=O)c21
InChIInChI=1S/C21H26N4O2S/c1-5-9-23-17-10-15(4)28-20(17)16-11-22-24(21(27)19(16)23)12-18(26)25-13(2)7-6-8-14(25)3/h5,10-11,13-14H,1,6-9,12H2,2-4H3/t13-,14-/m0/s1
InChIKeyVDYOGRIRAHPUAE-KBPBESRZSA-N
XLogP3.70
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 10-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-4-methyl-7-prop-2-enyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 10-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-4-methyl-7-prop-2-enyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one?
The IUPAC name of 10-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-4-methyl-7-prop-2-enyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one (CID 95797251) is 10-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-4-methyl-7-prop-2-enyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one.
What is the SMILES notation for 10-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-4-methyl-7-prop-2-enyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one?
The canonical SMILES for 10-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-4-methyl-7-prop-2-enyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one is C=CCn1c2cc(C)sc2c2cnn(CC(=O)N3[C@@H](C)CCC[C@@H]3C)c(=O)c21.
What is the InChIKey of 10-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-4-methyl-7-prop-2-enyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one?
The InChIKey is VDYOGRIRAHPUAE-KBPBESRZSA-N. The full InChI is InChI=1S/C21H26N4O2S/c1-5-9-23-17-10-15(4)28-20(17)16-11-22-24(21(27)19(16)23)12-18(26)25-13(2)7-6-8-14(25)3/h5,10-11,13-14H,1,6-9,12H2,2-4H3/t13-,14-/m0/s1.
What are the key properties of 10-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-4-methyl-7-prop-2-enyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one?
10-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-4-methyl-7-prop-2-enyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one has a molecular weight of 398.53 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-4-methyl-7-prop-2-enyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one is sourced from PubChem (CID 95797251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).