6-[(3S)-4-[1-[(2-amino-4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-5-chloro-N-methylperoxysulfanylpyridin-3-amine;5-chloro-6-[(3S)-4-cyclohexyl-3-ethylpiperazin-1-yl]-N-methylperoxysulfanylpyridin-3-amine

C42H63Cl3N10O4S2 — CID 160978706

IUPAC6-[(3S)-4-[1-[(2-amino-4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-5-chloro-N-methylperoxysulfanylpyridin-3-amine;5-chloro-6-[(3S)-4-cyclohexyl-3-ethylpiperazin-1-yl]-N-methylperoxysulfanylpyridin-3-amine
SMILESCC[C@H]1CN(c2ncc(NSOOC)cc2Cl)CCN1C1CCCCC1.CC[C@H]1CN(c2ncc(NSOOC)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2N)CC1
InChIInChI=1S/C24H34Cl2N6O2S.C18H29ClN4O2S/c1-3-20-16-31(24-22(26)13-19(14-28-24)29-35-34-33-2)10-11-32(20)21-6-8-30(9-7-21)15-17-4-5-18(25)12-23(17)27;1-3-15-13-22(9-10-23(15)16-7-5-4-6-8-16)18-17(19)11-14(12-20-18)21-26-25-24-2/h4-5,12-14,20-21,29H,3,6-11,15-16,27H2,1-2H3;11-12,15-16,21H,3-10,13H2,1-2H3/t20-;15-/m00/s1
InChIKeySZFLVALBZWWAGX-FRTMYQPKSA-N
MW942.52 g/mol
LogP9.61
Rot. Bonds16

About 6-[(3S)-4-[1-[(2-amino-4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-5-chloro-N-methylperoxysulfanylpyridin-3-amine;5-chloro-6-[(3S)-4-cyclohexyl-3-ethylpiperazin-1-yl]-N-methylperoxysulfanylpyridin-3-amine

6-[(3S)-4-[1-[(2-amino-4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-5-chloro-N-methylperoxysulfanylpyridin-3-amine;5-chloro-6-[(3S)-4-cyclohexyl-3-ethylpiperazin-1-yl]-N-methylperoxysulfanylpyridin-3-amine (PubChem CID 160978706) has the molecular formula C42H63Cl3N10O4S2 and a molecular weight of 942.52 g/mol. Its IUPAC name is 6-[(3S)-4-[1-[(2-amino-4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-5-chloro-N-methylperoxysulfanylpyridin-3-amine;5-chloro-6-[(3S)-4-cyclohexyl-3-ethylpiperazin-1-yl]-N-methylperoxysulfanylpyridin-3-amine.

Molecular Properties

Compound Name6-[(3S)-4-[1-[(2-amino-4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-5-chloro-N-methylperoxysulfanylpyridin-3-amine;5-chloro-6-[(3S)-4-cyclohexyl-3-ethylpiperazin-1-yl]-N-methylperoxysulfanylpyridin-3-amine
PubChem CID160978706
Molecular FormulaC42H63Cl3N10O4S2
Molecular Weight942.52 g/mol
Exact Mass940.35
IUPAC Name6-[(3S)-4-[1-[(2-amino-4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-5-chloro-N-methylperoxysulfanylpyridin-3-amine;5-chloro-6-[(3S)-4-cyclohexyl-3-ethylpiperazin-1-yl]-N-methylperoxysulfanylpyridin-3-amine
SMILESCC[C@H]1CN(c2ncc(NSOOC)cc2Cl)CCN1C1CCCCC1.CC[C@H]1CN(c2ncc(NSOOC)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2N)CC1
InChIInChI=1S/C24H34Cl2N6O2S.C18H29ClN4O2S/c1-3-20-16-31(24-22(26)13-19(14-28-24)29-35-34-33-2)10-11-32(20)21-6-8-30(9-7-21)15-17-4-5-18(25)12-23(17)27;1-3-15-13-22(9-10-23(15)16-7-5-4-6-8-16)18-17(19)11-14(12-20-18)21-26-25-24-2/h4-5,12-14,20-21,29H,3,6-11,15-16,27H2,1-2H3;11-12,15-16,21H,3-10,13H2,1-2H3/t20-;15-/m00/s1
InChIKeySZFLVALBZWWAGX-FRTMYQPKSA-N
XLogP9.61
TPSA128.98 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500942.52
LogP ≤ 59.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Analyze 6-[(3S)-4-[1-[(2-amino-4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-5-chloro-N-methylperoxysulfanylpyridin-3-amine;5-chloro-6-[(3S)-4-cyclohexyl-3-ethylpiperazin-1-yl]-N-methylperoxysulfanylpyridin-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(3S)-4-[1-[(2-amino-4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-5-chloro-N-methylperoxysulfanylpyridin-3-amine;5-chloro-6-[(3S)-4-cyclohexyl-3-ethylpiperazin-1-yl]-N-methylperoxysulfanylpyridin-3-amine?
The IUPAC name of 6-[(3S)-4-[1-[(2-amino-4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-5-chloro-N-methylperoxysulfanylpyridin-3-amine;5-chloro-6-[(3S)-4-cyclohexyl-3-ethylpiperazin-1-yl]-N-methylperoxysulfanylpyridin-3-amine (CID 160978706) is 6-[(3S)-4-[1-[(2-amino-4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-5-chloro-N-methylperoxysulfanylpyridin-3-amine;5-chloro-6-[(3S)-4-cyclohexyl-3-ethylpiperazin-1-yl]-N-methylperoxysulfanylpyridin-3-amine.
What is the SMILES notation for 6-[(3S)-4-[1-[(2-amino-4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-5-chloro-N-methylperoxysulfanylpyridin-3-amine;5-chloro-6-[(3S)-4-cyclohexyl-3-ethylpiperazin-1-yl]-N-methylperoxysulfanylpyridin-3-amine?
The canonical SMILES for 6-[(3S)-4-[1-[(2-amino-4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-5-chloro-N-methylperoxysulfanylpyridin-3-amine;5-chloro-6-[(3S)-4-cyclohexyl-3-ethylpiperazin-1-yl]-N-methylperoxysulfanylpyridin-3-amine is CC[C@H]1CN(c2ncc(NSOOC)cc2Cl)CCN1C1CCCCC1.CC[C@H]1CN(c2ncc(NSOOC)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2N)CC1.
What is the InChIKey of 6-[(3S)-4-[1-[(2-amino-4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-5-chloro-N-methylperoxysulfanylpyridin-3-amine;5-chloro-6-[(3S)-4-cyclohexyl-3-ethylpiperazin-1-yl]-N-methylperoxysulfanylpyridin-3-amine?
The InChIKey is SZFLVALBZWWAGX-FRTMYQPKSA-N. The full InChI is InChI=1S/C24H34Cl2N6O2S.C18H29ClN4O2S/c1-3-20-16-31(24-22(26)13-19(14-28-24)29-35-34-33-2)10-11-32(20)21-6-8-30(9-7-21)15-17-4-5-18(25)12-23(17)27;1-3-15-13-22(9-10-23(15)16-7-5-4-6-8-16)18-17(19)11-14(12-20-18)21-26-25-24-2/h4-5,12-14,20-21,29H,3,6-11,15-16,27H2,1-2H3;11-12,15-16,21H,3-10,13H2,1-2H3/t20-;15-/m00/s1.
What are the key properties of 6-[(3S)-4-[1-[(2-amino-4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-5-chloro-N-methylperoxysulfanylpyridin-3-amine;5-chloro-6-[(3S)-4-cyclohexyl-3-ethylpiperazin-1-yl]-N-methylperoxysulfanylpyridin-3-amine?
6-[(3S)-4-[1-[(2-amino-4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-5-chloro-N-methylperoxysulfanylpyridin-3-amine;5-chloro-6-[(3S)-4-cyclohexyl-3-ethylpiperazin-1-yl]-N-methylperoxysulfanylpyridin-3-amine has a molecular weight of 942.52 g/mol, XLogP of 9.61, 16 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S)-4-[1-[(2-amino-4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-5-chloro-N-methylperoxysulfanylpyridin-3-amine;5-chloro-6-[(3S)-4-cyclohexyl-3-ethylpiperazin-1-yl]-N-methylperoxysulfanylpyridin-3-amine is sourced from PubChem (CID 160978706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).