3,3-diamino-N-[4-(1,1-dioxothian-4-yl)oxypiperidin-3-yl]-2-(5-fluoro-2,5-dihydropyrimidin-1-ium-2-yl)propanamide

C17H30FN6O4S+ — CID 163415934

IUPAC3,3-diamino-N-[4-(1,1-dioxothian-4-yl)oxypiperidin-3-yl]-2-(5-fluoro-2,5-dihydropyrimidin-1-ium-2-yl)propanamide
SMILESNC(N)C(C(=O)NC1CNCCC1OC1CCS(=O)(=O)CC1)C1N=CC(F)C=[NH+]1
InChIInChI=1S/C17H29FN6O4S/c18-10-7-22-16(23-8-10)14(15(19)20)17(25)24-12-9-21-4-1-13(12)28-11-2-5-29(26,27)6-3-11/h7-8,10-16,21H,1-6,9,19-20H2,(H,24,25)/p+1
InChIKeyAEJQNAXYNLMCLG-UHFFFAOYSA-O
MW433.53 g/mol
LogP-3.81
Rot. Bonds6

About 3,3-diamino-N-[4-(1,1-dioxothian-4-yl)oxypiperidin-3-yl]-2-(5-fluoro-2,5-dihydropyrimidin-1-ium-2-yl)propanamide

3,3-diamino-N-[4-(1,1-dioxothian-4-yl)oxypiperidin-3-yl]-2-(5-fluoro-2,5-dihydropyrimidin-1-ium-2-yl)propanamide (PubChem CID 163415934) has the molecular formula C17H30FN6O4S+ and a molecular weight of 433.53 g/mol. Its IUPAC name is 3,3-diamino-N-[4-(1,1-dioxothian-4-yl)oxypiperidin-3-yl]-2-(5-fluoro-2,5-dihydropyrimidin-1-ium-2-yl)propanamide.

Molecular Properties

Compound Name3,3-diamino-N-[4-(1,1-dioxothian-4-yl)oxypiperidin-3-yl]-2-(5-fluoro-2,5-dihydropyrimidin-1-ium-2-yl)propanamide
PubChem CID163415934
Molecular FormulaC17H30FN6O4S+
Molecular Weight433.53 g/mol
Exact Mass433.20
IUPAC Name3,3-diamino-N-[4-(1,1-dioxothian-4-yl)oxypiperidin-3-yl]-2-(5-fluoro-2,5-dihydropyrimidin-1-ium-2-yl)propanamide
SMILESNC(N)C(C(=O)NC1CNCCC1OC1CCS(=O)(=O)CC1)C1N=CC(F)C=[NH+]1
InChIInChI=1S/C17H29FN6O4S/c18-10-7-22-16(23-8-10)14(15(19)20)17(25)24-12-9-21-4-1-13(12)28-11-2-5-29(26,27)6-3-11/h7-8,10-16,21H,1-6,9,19-20H2,(H,24,25)/p+1
InChIKeyAEJQNAXYNLMCLG-UHFFFAOYSA-O
XLogP-3.81
TPSA162.87 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 5-3.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-diamino-N-[4-(1,1-dioxothian-4-yl)oxypiperidin-3-yl]-2-(5-fluoro-2,5-dihydropyrimidin-1-ium-2-yl)propanamide?
The IUPAC name of 3,3-diamino-N-[4-(1,1-dioxothian-4-yl)oxypiperidin-3-yl]-2-(5-fluoro-2,5-dihydropyrimidin-1-ium-2-yl)propanamide (CID 163415934) is 3,3-diamino-N-[4-(1,1-dioxothian-4-yl)oxypiperidin-3-yl]-2-(5-fluoro-2,5-dihydropyrimidin-1-ium-2-yl)propanamide.
What is the SMILES notation for 3,3-diamino-N-[4-(1,1-dioxothian-4-yl)oxypiperidin-3-yl]-2-(5-fluoro-2,5-dihydropyrimidin-1-ium-2-yl)propanamide?
The canonical SMILES for 3,3-diamino-N-[4-(1,1-dioxothian-4-yl)oxypiperidin-3-yl]-2-(5-fluoro-2,5-dihydropyrimidin-1-ium-2-yl)propanamide is NC(N)C(C(=O)NC1CNCCC1OC1CCS(=O)(=O)CC1)C1N=CC(F)C=[NH+]1.
What is the InChIKey of 3,3-diamino-N-[4-(1,1-dioxothian-4-yl)oxypiperidin-3-yl]-2-(5-fluoro-2,5-dihydropyrimidin-1-ium-2-yl)propanamide?
The InChIKey is AEJQNAXYNLMCLG-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H29FN6O4S/c18-10-7-22-16(23-8-10)14(15(19)20)17(25)24-12-9-21-4-1-13(12)28-11-2-5-29(26,27)6-3-11/h7-8,10-16,21H,1-6,9,19-20H2,(H,24,25)/p+1.
What are the key properties of 3,3-diamino-N-[4-(1,1-dioxothian-4-yl)oxypiperidin-3-yl]-2-(5-fluoro-2,5-dihydropyrimidin-1-ium-2-yl)propanamide?
3,3-diamino-N-[4-(1,1-dioxothian-4-yl)oxypiperidin-3-yl]-2-(5-fluoro-2,5-dihydropyrimidin-1-ium-2-yl)propanamide has a molecular weight of 433.53 g/mol, XLogP of -3.81, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diamino-N-[4-(1,1-dioxothian-4-yl)oxypiperidin-3-yl]-2-(5-fluoro-2,5-dihydropyrimidin-1-ium-2-yl)propanamide is sourced from PubChem (CID 163415934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).