N-methoxy-5-[[2-[5-(methoxyamino)-5-oxopentyl]sulfanyl-4-pyridinyl]sulfanyl]pentanamide

C17H27N3O4S2 — CID 90074293

IUPACN-methoxy-5-[[2-[5-(methoxyamino)-5-oxopentyl]sulfanyl-4-pyridinyl]sulfanyl]pentanamide
SMILESCONC(=O)CCCCSc1ccnc(SCCCCC(=O)NOC)c1
InChIInChI=1S/C17H27N3O4S2/c1-23-19-15(21)7-3-5-11-25-14-9-10-18-17(13-14)26-12-6-4-8-16(22)20-24-2/h9-10,13H,3-8,11-12H2,1-2H3,(H,19,21)(H,20,22)
InChIKeyUXXZAOLRRDIGIO-UHFFFAOYSA-N
MW401.55 g/mol
LogP2.96
Rot. Bonds14

About N-methoxy-5-[[2-[5-(methoxyamino)-5-oxopentyl]sulfanyl-4-pyridinyl]sulfanyl]pentanamide

N-methoxy-5-[[2-[5-(methoxyamino)-5-oxopentyl]sulfanyl-4-pyridinyl]sulfanyl]pentanamide (PubChem CID 90074293) has the molecular formula C17H27N3O4S2 and a molecular weight of 401.55 g/mol. Its IUPAC name is N-methoxy-5-[[2-[5-(methoxyamino)-5-oxopentyl]sulfanyl-4-pyridinyl]sulfanyl]pentanamide.

Molecular Properties

Compound NameN-methoxy-5-[[2-[5-(methoxyamino)-5-oxopentyl]sulfanyl-4-pyridinyl]sulfanyl]pentanamide
PubChem CID90074293
Molecular FormulaC17H27N3O4S2
Molecular Weight401.55 g/mol
Exact Mass401.14
IUPAC NameN-methoxy-5-[[2-[5-(methoxyamino)-5-oxopentyl]sulfanyl-4-pyridinyl]sulfanyl]pentanamide
SMILESCONC(=O)CCCCSc1ccnc(SCCCCC(=O)NOC)c1
InChIInChI=1S/C17H27N3O4S2/c1-23-19-15(21)7-3-5-11-25-14-9-10-18-17(13-14)26-12-6-4-8-16(22)20-24-2/h9-10,13H,3-8,11-12H2,1-2H3,(H,19,21)(H,20,22)
InChIKeyUXXZAOLRRDIGIO-UHFFFAOYSA-N
XLogP2.96
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.55
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methoxy-5-[[2-[5-(methoxyamino)-5-oxopentyl]sulfanyl-4-pyridinyl]sulfanyl]pentanamide?
The IUPAC name of N-methoxy-5-[[2-[5-(methoxyamino)-5-oxopentyl]sulfanyl-4-pyridinyl]sulfanyl]pentanamide (CID 90074293) is N-methoxy-5-[[2-[5-(methoxyamino)-5-oxopentyl]sulfanyl-4-pyridinyl]sulfanyl]pentanamide.
What is the SMILES notation for N-methoxy-5-[[2-[5-(methoxyamino)-5-oxopentyl]sulfanyl-4-pyridinyl]sulfanyl]pentanamide?
The canonical SMILES for N-methoxy-5-[[2-[5-(methoxyamino)-5-oxopentyl]sulfanyl-4-pyridinyl]sulfanyl]pentanamide is CONC(=O)CCCCSc1ccnc(SCCCCC(=O)NOC)c1.
What is the InChIKey of N-methoxy-5-[[2-[5-(methoxyamino)-5-oxopentyl]sulfanyl-4-pyridinyl]sulfanyl]pentanamide?
The InChIKey is UXXZAOLRRDIGIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O4S2/c1-23-19-15(21)7-3-5-11-25-14-9-10-18-17(13-14)26-12-6-4-8-16(22)20-24-2/h9-10,13H,3-8,11-12H2,1-2H3,(H,19,21)(H,20,22).
What are the key properties of N-methoxy-5-[[2-[5-(methoxyamino)-5-oxopentyl]sulfanyl-4-pyridinyl]sulfanyl]pentanamide?
N-methoxy-5-[[2-[5-(methoxyamino)-5-oxopentyl]sulfanyl-4-pyridinyl]sulfanyl]pentanamide has a molecular weight of 401.55 g/mol, XLogP of 2.96, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methoxy-5-[[2-[5-(methoxyamino)-5-oxopentyl]sulfanyl-4-pyridinyl]sulfanyl]pentanamide is sourced from PubChem (CID 90074293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).