2-[(8S)-1-[4-(dimethylamino)cyclohexyl]oxy-6,7,8,9-tetrahydro-[1]benzothiolo[3,2-c]pyridin-8-yl]acetamide

C21H29N3O2S — CID 118579442

About 2-[(8S)-1-[4-(dimethylamino)cyclohexyl]oxy-6,7,8,9-tetrahydro-[1]benzothiolo[3,2-c]pyridin-8-yl]acetamide

2-[(8S)-1-[4-(dimethylamino)cyclohexyl]oxy-6,7,8,9-tetrahydro-[1]benzothiolo[3,2-c]pyridin-8-yl]acetamide (PubChem CID 118579442) has the molecular formula C21H29N3O2S and a molecular weight of 387.55 g/mol. Its IUPAC name is 2-[(8S)-1-[4-(dimethylamino)cyclohexyl]oxy-6,7,8,9-tetrahydro-[1]benzothiolo[3,2-c]pyridin-8-yl]acetamide.

Molecular Properties

• Compound Name: 2-[(8S)-1-[4-(dimethylamino)cyclohexyl]oxy-6,7,8,9-tetrahydro-[1]benzothiolo[3,2-c]pyridin-8-yl]acetamide
• PubChem CID: 118579442
• Molecular Formula: C21H29N3O2S
• Molecular Weight: 387.55 g/mol
• Exact Mass: 387.20
• IUPAC Name: 2-[(8S)-1-[4-(dimethylamino)cyclohexyl]oxy-6,7,8,9-tetrahydro-[1]benzothiolo[3,2-c]pyridin-8-yl]acetamide
• SMILES: CN(C)C1CCC(Oc2nccc3sc4c(c23)C[C@@H](CC(N)=O)CC4)CC1
• InChI: InChI=1S/C21H29N3O2S/c1-24(2)14-4-6-15(7-5-14)26-21-20-16-11-13(12-19(22)25)3-8-17(16)27-18(20)9-10-23-21/h9-10,13-15H,3-8,11-12H2,1-2H3,(H2,22,25)/t13-,14?,15?/m0/s1
• InChIKey: VZDJAUMKPRDAIJ-NFOMZHRRSA-N
• XLogP: 3.53
• TPSA: 68.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	387.55
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(8S)-1-[4-(dimethylamino)cyclohexyl]oxy-6,7,8,9-tetrahydro-[1]benzothiolo[3,2-c]pyridin-8-yl]acetamide?

The IUPAC name of 2-[(8S)-1-[4-(dimethylamino)cyclohexyl]oxy-6,7,8,9-tetrahydro-[1]benzothiolo[3,2-c]pyridin-8-yl]acetamide (CID 118579442) is 2-[(8S)-1-[4-(dimethylamino)cyclohexyl]oxy-6,7,8,9-tetrahydro-[1]benzothiolo[3,2-c]pyridin-8-yl]acetamide.

What is the SMILES notation for 2-[(8S)-1-[4-(dimethylamino)cyclohexyl]oxy-6,7,8,9-tetrahydro-[1]benzothiolo[3,2-c]pyridin-8-yl]acetamide?

The canonical SMILES for 2-[(8S)-1-[4-(dimethylamino)cyclohexyl]oxy-6,7,8,9-tetrahydro-[1]benzothiolo[3,2-c]pyridin-8-yl]acetamide is CN(C)C1CCC(Oc2nccc3sc4c(c23)C[C@@H](CC(N)=O)CC4)CC1.

What is the InChIKey of 2-[(8S)-1-[4-(dimethylamino)cyclohexyl]oxy-6,7,8,9-tetrahydro-[1]benzothiolo[3,2-c]pyridin-8-yl]acetamide?

The InChIKey is VZDJAUMKPRDAIJ-NFOMZHRRSA-N. The full InChI is InChI=1S/C21H29N3O2S/c1-24(2)14-4-6-15(7-5-14)26-21-20-16-11-13(12-19(22)25)3-8-17(16)27-18(20)9-10-23-21/h9-10,13-15H,3-8,11-12H2,1-2H3,(H2,22,25)/t13-,14?,15?/m0/s1.

What are the key properties of 2-[(8S)-1-[4-(dimethylamino)cyclohexyl]oxy-6,7,8,9-tetrahydro-[1]benzothiolo[3,2-c]pyridin-8-yl]acetamide?

2-[(8S)-1-[4-(dimethylamino)cyclohexyl]oxy-6,7,8,9-tetrahydro-[1]benzothiolo[3,2-c]pyridin-8-yl]acetamide has a molecular weight of 387.55 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(8S)-1-[4-(dimethylamino)cyclohexyl]oxy-6,7,8,9-tetrahydro-[1]benzothiolo[3,2-c]pyridin-8-yl]acetamide is sourced from PubChem (CID 118579442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).