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

C24H39Cl2N3S — CID 58457335

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

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 (PubChem CID 58457335) has the molecular formula C24H39Cl2N3S and a molecular weight of 472.57 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.

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
• PubChem CID: 58457335
• Molecular Formula: C24H39Cl2N3S
• Molecular Weight: 472.57 g/mol
• Exact Mass: 471.22
• 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
• SMILES: CSNC1=CC(CN[C@@H](CN2CCC(C3=CC=C(Cl)CC3)CC2)C(C)C)CC(Cl)C1
• InChI: InChI=1S/C24H39Cl2N3S/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/t18?,22?,24-/m0/s1
• InChIKey: DWFDHVFIHYSQDP-RWRPHHHKSA-N
• XLogP: 5.92
• TPSA: 27.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.57
LogP ≤ 5	5.92
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?

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 (CID 58457335) 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.

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?

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 is CSNC1=CC(CN[C@@H](CN2CCC(C3=CC=C(Cl)CC3)CC2)C(C)C)CC(Cl)C1.

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?

The InChIKey is DWFDHVFIHYSQDP-RWRPHHHKSA-N. The full InChI is InChI=1S/C24H39Cl2N3S/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/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?

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 has a molecular weight of 472.57 g/mol, XLogP of 5.92, 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 is sourced from PubChem (CID 58457335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).