(5S,6R,7S)-2-N-cyclohexyl-3-(2-hydroxyethyl)-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C19H29N3O4S — CID 25091209

About (5S,6R,7S)-2-N-cyclohexyl-3-(2-hydroxyethyl)-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5S,6R,7S)-2-N-cyclohexyl-3-(2-hydroxyethyl)-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 25091209) has the molecular formula C19H29N3O4S and a molecular weight of 395.53 g/mol. Its IUPAC name is (5S,6R,7S)-2-N-cyclohexyl-3-(2-hydroxyethyl)-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5S,6R,7S)-2-N-cyclohexyl-3-(2-hydroxyethyl)-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 25091209
• Molecular Formula: C19H29N3O4S
• Molecular Weight: 395.53 g/mol
• Exact Mass: 395.19
• IUPAC Name: (5S,6R,7S)-2-N-cyclohexyl-3-(2-hydroxyethyl)-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: CNC(=O)[C@@H]1[C@@H]2CCC3(S2)C(C(=O)NC2CCCCC2)N(CCO)C(=O)[C@H]13
• InChI: InChI=1S/C19H29N3O4S/c1-20-16(24)13-12-7-8-19(27-12)14(13)18(26)22(9-10-23)15(19)17(25)21-11-5-3-2-4-6-11/h11-15,23H,2-10H2,1H3,(H,20,24)(H,21,25)/t12-,13+,14-,15?,19?/m0/s1
• InChIKey: ALXZGKNQQPTAIU-JGSJAHFJSA-N
• XLogP: 0.26
• TPSA: 98.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.53
LogP ≤ 5	0.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (5S,6R,7S)-2-N-cyclohexyl-3-(2-hydroxyethyl)-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The IUPAC name of (5S,6R,7S)-2-N-cyclohexyl-3-(2-hydroxyethyl)-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 25091209) is (5S,6R,7S)-2-N-cyclohexyl-3-(2-hydroxyethyl)-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

What is the SMILES notation for (5S,6R,7S)-2-N-cyclohexyl-3-(2-hydroxyethyl)-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The canonical SMILES for (5S,6R,7S)-2-N-cyclohexyl-3-(2-hydroxyethyl)-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CNC(=O)[C@@H]1[C@@H]2CCC3(S2)C(C(=O)NC2CCCCC2)N(CCO)C(=O)[C@H]13.

What is the InChIKey of (5S,6R,7S)-2-N-cyclohexyl-3-(2-hydroxyethyl)-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The InChIKey is ALXZGKNQQPTAIU-JGSJAHFJSA-N. The full InChI is InChI=1S/C19H29N3O4S/c1-20-16(24)13-12-7-8-19(27-12)14(13)18(26)22(9-10-23)15(19)17(25)21-11-5-3-2-4-6-11/h11-15,23H,2-10H2,1H3,(H,20,24)(H,21,25)/t12-,13+,14-,15?,19?/m0/s1.

What are the key properties of (5S,6R,7S)-2-N-cyclohexyl-3-(2-hydroxyethyl)-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

(5S,6R,7S)-2-N-cyclohexyl-3-(2-hydroxyethyl)-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 395.53 g/mol, XLogP of 0.26, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6R,7S)-2-N-cyclohexyl-3-(2-hydroxyethyl)-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 25091209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).