5-[4-[4-(4-aminopiperidin-1-yl)sulfanylpiperidine-1-carbonyl]piperidin-1-yl]-4-fluoro-2-formyl-N-methyl-N'-(5-oxopentanoyl)benzohydrazide

C30H43FN6O5S — CID 169258009

IUPAC5-[4-[4-(4-aminopiperidin-1-yl)sulfanylpiperidine-1-carbonyl]piperidin-1-yl]-4-fluoro-2-formyl-N-methyl-N'-(5-oxopentanoyl)benzohydrazide
SMILESCN(NC(=O)CCCC=O)C(=O)c1cc(N2CCC(C(=O)N3CCC(SN4CCC(N)CC4)CC3)CC2)c(F)cc1C=O
InChIInChI=1S/C30H43FN6O5S/c1-34(33-28(40)4-2-3-17-38)30(42)25-19-27(26(31)18-22(25)20-39)35-11-5-21(6-12-35)29(41)36-13-9-24(10-14-36)43-37-15-7-23(32)8-16-37/h17-21,23-24H,2-16,32H2,1H3,(H,33,40)
InChIKeyUXRJVSGMNUQEBH-UHFFFAOYSA-N
MW618.78 g/mol
LogP2.39
Rot. Bonds10

About 5-[4-[4-(4-aminopiperidin-1-yl)sulfanylpiperidine-1-carbonyl]piperidin-1-yl]-4-fluoro-2-formyl-N-methyl-N'-(5-oxopentanoyl)benzohydrazide

5-[4-[4-(4-aminopiperidin-1-yl)sulfanylpiperidine-1-carbonyl]piperidin-1-yl]-4-fluoro-2-formyl-N-methyl-N'-(5-oxopentanoyl)benzohydrazide (PubChem CID 169258009) has the molecular formula C30H43FN6O5S and a molecular weight of 618.78 g/mol. Its IUPAC name is 5-[4-[4-(4-aminopiperidin-1-yl)sulfanylpiperidine-1-carbonyl]piperidin-1-yl]-4-fluoro-2-formyl-N-methyl-N'-(5-oxopentanoyl)benzohydrazide.

Molecular Properties

Compound Name5-[4-[4-(4-aminopiperidin-1-yl)sulfanylpiperidine-1-carbonyl]piperidin-1-yl]-4-fluoro-2-formyl-N-methyl-N'-(5-oxopentanoyl)benzohydrazide
PubChem CID169258009
Molecular FormulaC30H43FN6O5S
Molecular Weight618.78 g/mol
Exact Mass618.30
IUPAC Name5-[4-[4-(4-aminopiperidin-1-yl)sulfanylpiperidine-1-carbonyl]piperidin-1-yl]-4-fluoro-2-formyl-N-methyl-N'-(5-oxopentanoyl)benzohydrazide
SMILESCN(NC(=O)CCCC=O)C(=O)c1cc(N2CCC(C(=O)N3CCC(SN4CCC(N)CC4)CC3)CC2)c(F)cc1C=O
InChIInChI=1S/C30H43FN6O5S/c1-34(33-28(40)4-2-3-17-38)30(42)25-19-27(26(31)18-22(25)20-39)35-11-5-21(6-12-35)29(41)36-13-9-24(10-14-36)43-37-15-7-23(32)8-16-37/h17-21,23-24H,2-16,32H2,1H3,(H,33,40)
InChIKeyUXRJVSGMNUQEBH-UHFFFAOYSA-N
XLogP2.39
TPSA136.36 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.78
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-[4-[4-(4-aminopiperidin-1-yl)sulfanylpiperidine-1-carbonyl]piperidin-1-yl]-4-fluoro-2-formyl-N-methyl-N'-(5-oxopentanoyl)benzohydrazide with MolForge

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Related Compounds

5-[9-[[4-(4-aminopiperidin-1-yl)sulfanylpiperidin-1-yl]methyl]-3-azaspiro[5.5]undecan-3-yl]-4-fluoro-2-methylbenzaldehyde
CID 169258032
N-(1,5-dioxopentan-2-yl)-4-fluoro-2-formyl-N-methyl-5-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]benzamide
CID 178000591
N-[[4-fluoro-5-[3-[3-[[4-[4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfanylpiperidin-1-yl]methyl]-8-azabicyclo[3.2.1]octan-8-yl]azetidin-1-yl]-2-formylbenzoyl]-methylamino]formamide
CID 169257924
(4-aminopiperidin-1-yl)-cyclobutylmethanone
CID 16777962
N-(2,6-dioxopiperidin-3-yl)-4-fluoro-2-formyl-N-methyl-5-(4-piperidin-4-ylpiperidin-1-yl)benzamide
CID 167091351
2-formyl-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]-4-[4-(piperidin-1-ylmethyl)piperidin-1-yl]benzamide
CID 167282781
1-(4-fluoro-2-formylphenyl)piperidine-4-carboxamide
CID 43312913
cyclopropyl-[4-[4-(2-fluorophenyl)piperazine-1-carbonyl]piperidin-1-yl]methanone
CID 34228816
1-(4-bromo-2,5-difluorophenyl)piperidin-4-amine
CID 107613029
N-(6-amino-5-oxohexan-2-yl)-4-fluoro-2-methyl-5-[2-(4-sulfanylpiperidine-1-carbonyl)-7-azaspiro[3.5]nonan-7-yl]benzamide
CID 169257590
1-[4-(2,2-difluoroethoxy)-2-fluorophenyl]piperidin-4-amine
CID 65202029
4-[4-[[1-[(1E,3E)-1,4-diamino-4-(octanoylamino)buta-1,3-dienyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-2-formyl-N-methylbenzamide
CID 166998855

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(4-aminopiperidin-1-yl)sulfanylpiperidine-1-carbonyl]piperidin-1-yl]-4-fluoro-2-formyl-N-methyl-N'-(5-oxopentanoyl)benzohydrazide?
The IUPAC name of 5-[4-[4-(4-aminopiperidin-1-yl)sulfanylpiperidine-1-carbonyl]piperidin-1-yl]-4-fluoro-2-formyl-N-methyl-N'-(5-oxopentanoyl)benzohydrazide (CID 169258009) is 5-[4-[4-(4-aminopiperidin-1-yl)sulfanylpiperidine-1-carbonyl]piperidin-1-yl]-4-fluoro-2-formyl-N-methyl-N'-(5-oxopentanoyl)benzohydrazide.
What is the SMILES notation for 5-[4-[4-(4-aminopiperidin-1-yl)sulfanylpiperidine-1-carbonyl]piperidin-1-yl]-4-fluoro-2-formyl-N-methyl-N'-(5-oxopentanoyl)benzohydrazide?
The canonical SMILES for 5-[4-[4-(4-aminopiperidin-1-yl)sulfanylpiperidine-1-carbonyl]piperidin-1-yl]-4-fluoro-2-formyl-N-methyl-N'-(5-oxopentanoyl)benzohydrazide is CN(NC(=O)CCCC=O)C(=O)c1cc(N2CCC(C(=O)N3CCC(SN4CCC(N)CC4)CC3)CC2)c(F)cc1C=O.
What is the InChIKey of 5-[4-[4-(4-aminopiperidin-1-yl)sulfanylpiperidine-1-carbonyl]piperidin-1-yl]-4-fluoro-2-formyl-N-methyl-N'-(5-oxopentanoyl)benzohydrazide?
The InChIKey is UXRJVSGMNUQEBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43FN6O5S/c1-34(33-28(40)4-2-3-17-38)30(42)25-19-27(26(31)18-22(25)20-39)35-11-5-21(6-12-35)29(41)36-13-9-24(10-14-36)43-37-15-7-23(32)8-16-37/h17-21,23-24H,2-16,32H2,1H3,(H,33,40).
What are the key properties of 5-[4-[4-(4-aminopiperidin-1-yl)sulfanylpiperidine-1-carbonyl]piperidin-1-yl]-4-fluoro-2-formyl-N-methyl-N'-(5-oxopentanoyl)benzohydrazide?
5-[4-[4-(4-aminopiperidin-1-yl)sulfanylpiperidine-1-carbonyl]piperidin-1-yl]-4-fluoro-2-formyl-N-methyl-N'-(5-oxopentanoyl)benzohydrazide has a molecular weight of 618.78 g/mol, XLogP of 2.39, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-(4-aminopiperidin-1-yl)sulfanylpiperidine-1-carbonyl]piperidin-1-yl]-4-fluoro-2-formyl-N-methyl-N'-(5-oxopentanoyl)benzohydrazide is sourced from PubChem (CID 169258009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).