3,3-diamino-2-(6-butyl-3-chloro-6-methyl-3,4,5,7-tetrahydro-2H-azocin-8-yl)-N-[4-(1-oxo-1,4-thiazinan-4-yl)piperidin-3-yl]propanamide

C24H45ClN6O2S — CID 138645967

About 3,3-diamino-2-(6-butyl-3-chloro-6-methyl-3,4,5,7-tetrahydro-2H-azocin-8-yl)-N-[4-(1-oxo-1,4-thiazinan-4-yl)piperidin-3-yl]propanamide

3,3-diamino-2-(6-butyl-3-chloro-6-methyl-3,4,5,7-tetrahydro-2H-azocin-8-yl)-N-[4-(1-oxo-1,4-thiazinan-4-yl)piperidin-3-yl]propanamide (PubChem CID 138645967) has the molecular formula C24H45ClN6O2S and a molecular weight of 517.18 g/mol. Its IUPAC name is 3,3-diamino-2-(6-butyl-3-chloro-6-methyl-3,4,5,7-tetrahydro-2H-azocin-8-yl)-N-[4-(1-oxo-1,4-thiazinan-4-yl)piperidin-3-yl]propanamide.

Molecular Properties

• Compound Name: 3,3-diamino-2-(6-butyl-3-chloro-6-methyl-3,4,5,7-tetrahydro-2H-azocin-8-yl)-N-[4-(1-oxo-1,4-thiazinan-4-yl)piperidin-3-yl]propanamide
• PubChem CID: 138645967
• Molecular Formula: C24H45ClN6O2S
• Molecular Weight: 517.18 g/mol
• Exact Mass: 516.30
• IUPAC Name: 3,3-diamino-2-(6-butyl-3-chloro-6-methyl-3,4,5,7-tetrahydro-2H-azocin-8-yl)-N-[4-(1-oxo-1,4-thiazinan-4-yl)piperidin-3-yl]propanamide
• SMILES: CCCCC1(C)CCC(Cl)C/N=C(/C(C(=O)NC2CNCCC2N2CCS(=O)CC2)C(N)N)C1
• InChI: InChI=1S/C24H45ClN6O2S/c1-3-4-7-24(2)8-5-17(25)15-29-18(14-24)21(22(26)27)23(32)30-19-16-28-9-6-20(19)31-10-12-34(33)13-11-31/h17,19-22,28H,3-16,26-27H2,1-2H3,(H,30,32)/b29-18+
• InChIKey: AJGMSUPSWFKJFX-RDRPBHBLSA-N
• XLogP: 1.19
• TPSA: 125.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.18
LogP ≤ 5	1.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,3-diamino-2-(6-butyl-3-chloro-6-methyl-3,4,5,7-tetrahydro-2H-azocin-8-yl)-N-[4-(1-oxo-1,4-thiazinan-4-yl)piperidin-3-yl]propanamide?

The IUPAC name of 3,3-diamino-2-(6-butyl-3-chloro-6-methyl-3,4,5,7-tetrahydro-2H-azocin-8-yl)-N-[4-(1-oxo-1,4-thiazinan-4-yl)piperidin-3-yl]propanamide (CID 138645967) is 3,3-diamino-2-(6-butyl-3-chloro-6-methyl-3,4,5,7-tetrahydro-2H-azocin-8-yl)-N-[4-(1-oxo-1,4-thiazinan-4-yl)piperidin-3-yl]propanamide.

What is the SMILES notation for 3,3-diamino-2-(6-butyl-3-chloro-6-methyl-3,4,5,7-tetrahydro-2H-azocin-8-yl)-N-[4-(1-oxo-1,4-thiazinan-4-yl)piperidin-3-yl]propanamide?

The canonical SMILES for 3,3-diamino-2-(6-butyl-3-chloro-6-methyl-3,4,5,7-tetrahydro-2H-azocin-8-yl)-N-[4-(1-oxo-1,4-thiazinan-4-yl)piperidin-3-yl]propanamide is CCCCC1(C)CCC(Cl)C/N=C(/C(C(=O)NC2CNCCC2N2CCS(=O)CC2)C(N)N)C1.

What is the InChIKey of 3,3-diamino-2-(6-butyl-3-chloro-6-methyl-3,4,5,7-tetrahydro-2H-azocin-8-yl)-N-[4-(1-oxo-1,4-thiazinan-4-yl)piperidin-3-yl]propanamide?

The InChIKey is AJGMSUPSWFKJFX-RDRPBHBLSA-N. The full InChI is InChI=1S/C24H45ClN6O2S/c1-3-4-7-24(2)8-5-17(25)15-29-18(14-24)21(22(26)27)23(32)30-19-16-28-9-6-20(19)31-10-12-34(33)13-11-31/h17,19-22,28H,3-16,26-27H2,1-2H3,(H,30,32)/b29-18+.

What are the key properties of 3,3-diamino-2-(6-butyl-3-chloro-6-methyl-3,4,5,7-tetrahydro-2H-azocin-8-yl)-N-[4-(1-oxo-1,4-thiazinan-4-yl)piperidin-3-yl]propanamide?

3,3-diamino-2-(6-butyl-3-chloro-6-methyl-3,4,5,7-tetrahydro-2H-azocin-8-yl)-N-[4-(1-oxo-1,4-thiazinan-4-yl)piperidin-3-yl]propanamide has a molecular weight of 517.18 g/mol, XLogP of 1.19, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-diamino-2-(6-butyl-3-chloro-6-methyl-3,4,5,7-tetrahydro-2H-azocin-8-yl)-N-[4-(1-oxo-1,4-thiazinan-4-yl)piperidin-3-yl]propanamide is sourced from PubChem (CID 138645967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).