2-(2-hydroxyethyldisulfanyl)ethyl N-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]carbamate;2-[2-[methyl-[4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]oxyethyldisulfanyl]ethyl acetate

C36H56N6O7S4 — CID 167668479

IUPAC2-(2-hydroxyethyldisulfanyl)ethyl N-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]carbamate;2-[2-[methyl-[4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]oxyethyldisulfanyl]ethyl acetate
SMILESCC(=O)OCCSSCCOC(=O)N(C)c1ccc(N2CCN(C)CC2)cc1.CN1CCN(c2ccc(N(C)C(=O)OCCSSCCO)cc2)CC1
InChIInChI=1S/C19H29N3O4S2.C17H27N3O3S2/c1-16(23)25-12-14-27-28-15-13-26-19(24)21(3)17-4-6-18(7-5-17)22-10-8-20(2)9-11-22;1-18-7-9-20(10-8-18)16-5-3-15(4-6-16)19(2)17(22)23-12-14-25-24-13-11-21/h4-7H,8-15H2,1-3H3;3-6,21H,7-14H2,1-2H3
InChIKeySZHBBEHPHLTSGA-UHFFFAOYSA-N
MW813.15 g/mol
LogP5.34
Rot. Bonds17

About 2-(2-hydroxyethyldisulfanyl)ethyl N-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]carbamate;2-[2-[methyl-[4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]oxyethyldisulfanyl]ethyl acetate

2-(2-hydroxyethyldisulfanyl)ethyl N-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]carbamate;2-[2-[methyl-[4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]oxyethyldisulfanyl]ethyl acetate (PubChem CID 167668479) has the molecular formula C36H56N6O7S4 and a molecular weight of 813.15 g/mol. Its IUPAC name is 2-(2-hydroxyethyldisulfanyl)ethyl N-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]carbamate;2-[2-[methyl-[4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]oxyethyldisulfanyl]ethyl acetate.

Molecular Properties

Compound Name2-(2-hydroxyethyldisulfanyl)ethyl N-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]carbamate;2-[2-[methyl-[4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]oxyethyldisulfanyl]ethyl acetate
PubChem CID167668479
Molecular FormulaC36H56N6O7S4
Molecular Weight813.15 g/mol
Exact Mass812.31
IUPAC Name2-(2-hydroxyethyldisulfanyl)ethyl N-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]carbamate;2-[2-[methyl-[4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]oxyethyldisulfanyl]ethyl acetate
SMILESCC(=O)OCCSSCCOC(=O)N(C)c1ccc(N2CCN(C)CC2)cc1.CN1CCN(c2ccc(N(C)C(=O)OCCSSCCO)cc2)CC1
InChIInChI=1S/C19H29N3O4S2.C17H27N3O3S2/c1-16(23)25-12-14-27-28-15-13-26-19(24)21(3)17-4-6-18(7-5-17)22-10-8-20(2)9-11-22;1-18-7-9-20(10-8-18)16-5-3-15(4-6-16)19(2)17(22)23-12-14-25-24-13-11-21/h4-7H,8-15H2,1-3H3;3-6,21H,7-14H2,1-2H3
InChIKeySZHBBEHPHLTSGA-UHFFFAOYSA-N
XLogP5.34
TPSA118.57 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds17
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500813.15
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyethyldisulfanyl)ethyl N-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]carbamate;2-[2-[methyl-[4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]oxyethyldisulfanyl]ethyl acetate?
The IUPAC name of 2-(2-hydroxyethyldisulfanyl)ethyl N-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]carbamate;2-[2-[methyl-[4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]oxyethyldisulfanyl]ethyl acetate (CID 167668479) is 2-(2-hydroxyethyldisulfanyl)ethyl N-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]carbamate;2-[2-[methyl-[4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]oxyethyldisulfanyl]ethyl acetate.
What is the SMILES notation for 2-(2-hydroxyethyldisulfanyl)ethyl N-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]carbamate;2-[2-[methyl-[4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]oxyethyldisulfanyl]ethyl acetate?
The canonical SMILES for 2-(2-hydroxyethyldisulfanyl)ethyl N-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]carbamate;2-[2-[methyl-[4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]oxyethyldisulfanyl]ethyl acetate is CC(=O)OCCSSCCOC(=O)N(C)c1ccc(N2CCN(C)CC2)cc1.CN1CCN(c2ccc(N(C)C(=O)OCCSSCCO)cc2)CC1.
What is the InChIKey of 2-(2-hydroxyethyldisulfanyl)ethyl N-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]carbamate;2-[2-[methyl-[4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]oxyethyldisulfanyl]ethyl acetate?
The InChIKey is SZHBBEHPHLTSGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O4S2.C17H27N3O3S2/c1-16(23)25-12-14-27-28-15-13-26-19(24)21(3)17-4-6-18(7-5-17)22-10-8-20(2)9-11-22;1-18-7-9-20(10-8-18)16-5-3-15(4-6-16)19(2)17(22)23-12-14-25-24-13-11-21/h4-7H,8-15H2,1-3H3;3-6,21H,7-14H2,1-2H3.
What are the key properties of 2-(2-hydroxyethyldisulfanyl)ethyl N-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]carbamate;2-[2-[methyl-[4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]oxyethyldisulfanyl]ethyl acetate?
2-(2-hydroxyethyldisulfanyl)ethyl N-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]carbamate;2-[2-[methyl-[4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]oxyethyldisulfanyl]ethyl acetate has a molecular weight of 813.15 g/mol, XLogP of 5.34, 17 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyethyldisulfanyl)ethyl N-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]carbamate;2-[2-[methyl-[4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]oxyethyldisulfanyl]ethyl acetate is sourced from PubChem (CID 167668479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).