5-chloro-3-[[[(2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-N-methylsulfanylcyclohexen-1-amine;methane;tetrahydrate

C25H51Cl2N3O4S — CID 162107059

About 5-chloro-3-[[[(2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-N-methylsulfanylcyclohexen-1-amine;methane;tetrahydrate

5-chloro-3-[[[(2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-N-methylsulfanylcyclohexen-1-amine;methane;tetrahydrate (PubChem CID 162107059) has the molecular formula C25H51Cl2N3O4S and a molecular weight of 560.67 g/mol. Its IUPAC name is 5-chloro-3-[[[(2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-N-methylsulfanylcyclohexen-1-amine;methane;tetrahydrate.

Molecular Properties

• Compound Name: 5-chloro-3-[[[(2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-N-methylsulfanylcyclohexen-1-amine;methane;tetrahydrate
• PubChem CID: 162107059
• Molecular Formula: C25H51Cl2N3O4S
• Molecular Weight: 560.67 g/mol
• Exact Mass: 559.30
• IUPAC Name: 5-chloro-3-[[[(2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-N-methylsulfanylcyclohexen-1-amine;methane;tetrahydrate
• SMILES: C.CSNC1=CC(CN[C@@H](CN2CCC(C3=CC=C(Cl)CC3)CC2)C(C)C)CC(Cl)C1.O.O.O.O
• InChI: InChI=1S/C24H39Cl2N3S.CH4.4H2O/c1-17(2)24(27-15-18-12-22(26)14-23(13-18)28-30-3)16-29-10-8-20(9-11-29)19-4-6-21(25)7-5-19;;;;;/h4,6,13,17-18,20,22,24,27-28H,5,7-12,14-16H2,1-3H3;1H4;4*1H2/t18?,22?,24-;;;;;/m0...../s1
• InChIKey: IDNBZJZFCYCCBX-JWBZSZIUSA-N
• XLogP: 3.26
• TPSA: 153.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.67
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[[[(2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-N-methylsulfanylcyclohexen-1-amine;methane;tetrahydrate?

The IUPAC name of 5-chloro-3-[[[(2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-N-methylsulfanylcyclohexen-1-amine;methane;tetrahydrate (CID 162107059) is 5-chloro-3-[[[(2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-N-methylsulfanylcyclohexen-1-amine;methane;tetrahydrate.

What is the SMILES notation for 5-chloro-3-[[[(2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-N-methylsulfanylcyclohexen-1-amine;methane;tetrahydrate?

The canonical SMILES for 5-chloro-3-[[[(2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-N-methylsulfanylcyclohexen-1-amine;methane;tetrahydrate is C.CSNC1=CC(CN[C@@H](CN2CCC(C3=CC=C(Cl)CC3)CC2)C(C)C)CC(Cl)C1.O.O.O.O.

What is the InChIKey of 5-chloro-3-[[[(2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-N-methylsulfanylcyclohexen-1-amine;methane;tetrahydrate?

The InChIKey is IDNBZJZFCYCCBX-JWBZSZIUSA-N. The full InChI is InChI=1S/C24H39Cl2N3S.CH4.4H2O/c1-17(2)24(27-15-18-12-22(26)14-23(13-18)28-30-3)16-29-10-8-20(9-11-29)19-4-6-21(25)7-5-19;;;;;/h4,6,13,17-18,20,22,24,27-28H,5,7-12,14-16H2,1-3H3;1H4;4*1H2/t18?,22?,24-;;;;;/m0...../s1.

What are the key properties of 5-chloro-3-[[[(2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-N-methylsulfanylcyclohexen-1-amine;methane;tetrahydrate?

5-chloro-3-[[[(2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-N-methylsulfanylcyclohexen-1-amine;methane;tetrahydrate has a molecular weight of 560.67 g/mol, XLogP of 3.26, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-3-[[[(2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-N-methylsulfanylcyclohexen-1-amine;methane;tetrahydrate is sourced from PubChem (CID 162107059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).