1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[(7-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]ethanone

C21H27N5OS2 — CID 1463331

About 1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[(7-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]ethanone

1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[(7-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]ethanone (PubChem CID 1463331) has the molecular formula C21H27N5OS2 and a molecular weight of 429.62 g/mol. Its IUPAC name is 1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[(7-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]ethanone.

Molecular Properties

• Compound Name: 1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[(7-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]ethanone
• PubChem CID: 1463331
• Molecular Formula: C21H27N5OS2
• Molecular Weight: 429.62 g/mol
• Exact Mass: 429.17
• IUPAC Name: 1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[(7-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]ethanone
• SMILES: Cc1nc2sc3c(c2c2nnc(SCC(=O)N4[C@H](C)CCC[C@H]4C)n12)CCCC3
• InChI: InChI=1S/C21H27N5OS2/c1-12-7-6-8-13(2)25(12)17(27)11-28-21-24-23-19-18-15-9-4-5-10-16(15)29-20(18)22-14(3)26(19)21/h12-13H,4-11H2,1-3H3/t12-,13-/m1/s1
• InChIKey: ALKSDIYOBZKMKU-CHWSQXEVSA-N
• XLogP: 4.41
• TPSA: 63.39 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.62
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[(7-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]ethanone?

The IUPAC name of 1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[(7-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]ethanone (CID 1463331) is 1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[(7-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]ethanone.

What is the SMILES notation for 1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[(7-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]ethanone?

The canonical SMILES for 1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[(7-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]ethanone is Cc1nc2sc3c(c2c2nnc(SCC(=O)N4[C@H](C)CCC[C@H]4C)n12)CCCC3.

What is the InChIKey of 1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[(7-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]ethanone?

The InChIKey is ALKSDIYOBZKMKU-CHWSQXEVSA-N. The full InChI is InChI=1S/C21H27N5OS2/c1-12-7-6-8-13(2)25(12)17(27)11-28-21-24-23-19-18-15-9-4-5-10-16(15)29-20(18)22-14(3)26(19)21/h12-13H,4-11H2,1-3H3/t12-,13-/m1/s1.

What are the key properties of 1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[(7-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]ethanone?

1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[(7-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]ethanone has a molecular weight of 429.62 g/mol, XLogP of 4.41, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[(7-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]ethanone is sourced from PubChem (CID 1463331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).