(4-aminopiperidin-1-yl)-[4-[[4-[3-[3-methyl-1-[5-(methylamino)-1,5-dioxopentan-2-yl]-2-oxobenzimidazol-4-yl]prop-2-ynoxy]piperidin-1-yl]methyl]piperidin-1-yl]-oxidosulfanium

C33H49N7O5S — CID 174270689

IUPAC(4-aminopiperidin-1-yl)-[4-[[4-[3-[3-methyl-1-[5-(methylamino)-1,5-dioxopentan-2-yl]-2-oxobenzimidazol-4-yl]prop-2-ynoxy]piperidin-1-yl]methyl]piperidin-1-yl]-oxidosulfanium
SMILESCNC(=O)CCC(C=O)n1c(=O)n(C)c2c(C#CCOC3CCN(CC4CCN([S+]([O-])N5CCC(N)CC5)CC4)CC3)cccc21
InChIInChI=1S/C33H49N7O5S/c1-35-31(42)9-8-28(24-41)40-30-7-3-5-26(32(30)36(2)33(40)43)6-4-22-45-29-14-16-37(17-15-29)23-25-10-18-38(19-11-25)46(44)39-20-12-27(34)13-21-39/h3,5,7,24-25,27-29H,8-23,34H2,1-2H3,(H,35,42)
InChIKeyNGQFFSFCFVDCQY-UHFFFAOYSA-N
MW655.87 g/mol
LogP1.15
Rot. Bonds11

About (4-aminopiperidin-1-yl)-[4-[[4-[3-[3-methyl-1-[5-(methylamino)-1,5-dioxopentan-2-yl]-2-oxobenzimidazol-4-yl]prop-2-ynoxy]piperidin-1-yl]methyl]piperidin-1-yl]-oxidosulfanium

(4-aminopiperidin-1-yl)-[4-[[4-[3-[3-methyl-1-[5-(methylamino)-1,5-dioxopentan-2-yl]-2-oxobenzimidazol-4-yl]prop-2-ynoxy]piperidin-1-yl]methyl]piperidin-1-yl]-oxidosulfanium (PubChem CID 174270689) has the molecular formula C33H49N7O5S and a molecular weight of 655.87 g/mol. Its IUPAC name is (4-aminopiperidin-1-yl)-[4-[[4-[3-[3-methyl-1-[5-(methylamino)-1,5-dioxopentan-2-yl]-2-oxobenzimidazol-4-yl]prop-2-ynoxy]piperidin-1-yl]methyl]piperidin-1-yl]-oxidosulfanium.

Molecular Properties

Compound Name(4-aminopiperidin-1-yl)-[4-[[4-[3-[3-methyl-1-[5-(methylamino)-1,5-dioxopentan-2-yl]-2-oxobenzimidazol-4-yl]prop-2-ynoxy]piperidin-1-yl]methyl]piperidin-1-yl]-oxidosulfanium
PubChem CID174270689
Molecular FormulaC33H49N7O5S
Molecular Weight655.87 g/mol
Exact Mass655.35
IUPAC Name(4-aminopiperidin-1-yl)-[4-[[4-[3-[3-methyl-1-[5-(methylamino)-1,5-dioxopentan-2-yl]-2-oxobenzimidazol-4-yl]prop-2-ynoxy]piperidin-1-yl]methyl]piperidin-1-yl]-oxidosulfanium
SMILESCNC(=O)CCC(C=O)n1c(=O)n(C)c2c(C#CCOC3CCN(CC4CCN([S+]([O-])N5CCC(N)CC5)CC4)CC3)cccc21
InChIInChI=1S/C33H49N7O5S/c1-35-31(42)9-8-28(24-41)40-30-7-3-5-26(32(30)36(2)33(40)43)6-4-22-45-29-14-16-37(17-15-29)23-25-10-18-38(19-11-25)46(44)39-20-12-27(34)13-21-39/h3,5,7,24-25,27-29H,8-23,34H2,1-2H3,(H,35,42)
InChIKeyNGQFFSFCFVDCQY-UHFFFAOYSA-N
XLogP1.15
TPSA141.13 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.87
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (4-aminopiperidin-1-yl)-[4-[[4-[3-[3-methyl-1-[5-(methylamino)-1,5-dioxopentan-2-yl]-2-oxobenzimidazol-4-yl]prop-2-ynoxy]piperidin-1-yl]methyl]piperidin-1-yl]-oxidosulfanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-aminopiperidin-1-yl)-[4-[[4-[3-[3-methyl-1-[5-(methylamino)-1,5-dioxopentan-2-yl]-2-oxobenzimidazol-4-yl]prop-2-ynoxy]piperidin-1-yl]methyl]piperidin-1-yl]-oxidosulfanium?
The IUPAC name of (4-aminopiperidin-1-yl)-[4-[[4-[3-[3-methyl-1-[5-(methylamino)-1,5-dioxopentan-2-yl]-2-oxobenzimidazol-4-yl]prop-2-ynoxy]piperidin-1-yl]methyl]piperidin-1-yl]-oxidosulfanium (CID 174270689) is (4-aminopiperidin-1-yl)-[4-[[4-[3-[3-methyl-1-[5-(methylamino)-1,5-dioxopentan-2-yl]-2-oxobenzimidazol-4-yl]prop-2-ynoxy]piperidin-1-yl]methyl]piperidin-1-yl]-oxidosulfanium.
What is the SMILES notation for (4-aminopiperidin-1-yl)-[4-[[4-[3-[3-methyl-1-[5-(methylamino)-1,5-dioxopentan-2-yl]-2-oxobenzimidazol-4-yl]prop-2-ynoxy]piperidin-1-yl]methyl]piperidin-1-yl]-oxidosulfanium?
The canonical SMILES for (4-aminopiperidin-1-yl)-[4-[[4-[3-[3-methyl-1-[5-(methylamino)-1,5-dioxopentan-2-yl]-2-oxobenzimidazol-4-yl]prop-2-ynoxy]piperidin-1-yl]methyl]piperidin-1-yl]-oxidosulfanium is CNC(=O)CCC(C=O)n1c(=O)n(C)c2c(C#CCOC3CCN(CC4CCN([S+]([O-])N5CCC(N)CC5)CC4)CC3)cccc21.
What is the InChIKey of (4-aminopiperidin-1-yl)-[4-[[4-[3-[3-methyl-1-[5-(methylamino)-1,5-dioxopentan-2-yl]-2-oxobenzimidazol-4-yl]prop-2-ynoxy]piperidin-1-yl]methyl]piperidin-1-yl]-oxidosulfanium?
The InChIKey is NGQFFSFCFVDCQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H49N7O5S/c1-35-31(42)9-8-28(24-41)40-30-7-3-5-26(32(30)36(2)33(40)43)6-4-22-45-29-14-16-37(17-15-29)23-25-10-18-38(19-11-25)46(44)39-20-12-27(34)13-21-39/h3,5,7,24-25,27-29H,8-23,34H2,1-2H3,(H,35,42).
What are the key properties of (4-aminopiperidin-1-yl)-[4-[[4-[3-[3-methyl-1-[5-(methylamino)-1,5-dioxopentan-2-yl]-2-oxobenzimidazol-4-yl]prop-2-ynoxy]piperidin-1-yl]methyl]piperidin-1-yl]-oxidosulfanium?
(4-aminopiperidin-1-yl)-[4-[[4-[3-[3-methyl-1-[5-(methylamino)-1,5-dioxopentan-2-yl]-2-oxobenzimidazol-4-yl]prop-2-ynoxy]piperidin-1-yl]methyl]piperidin-1-yl]-oxidosulfanium has a molecular weight of 655.87 g/mol, XLogP of 1.15, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4-aminopiperidin-1-yl)-[4-[[4-[3-[3-methyl-1-[5-(methylamino)-1,5-dioxopentan-2-yl]-2-oxobenzimidazol-4-yl]prop-2-ynoxy]piperidin-1-yl]methyl]piperidin-1-yl]-oxidosulfanium is sourced from PubChem (CID 174270689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).