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

C17H29FN6O4S — CID 163415935

IUPAC3,3-diamino-N-[4-(1,1-dioxothian-4-yl)oxypiperidin-3-yl]-2-(5-fluoro-2,5-dihydropyrimidin-2-yl)propanamide
SMILESNC(N)C(C(=O)NC1CNCCC1OC1CCS(=O)(=O)CC1)C1N=CC(F)C=N1
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)
InChIKeyAEJQNAXYNLMCLG-UHFFFAOYSA-N
MW432.52 g/mol
LogP-1.89
Rot. Bonds6

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

3,3-diamino-N-[4-(1,1-dioxothian-4-yl)oxypiperidin-3-yl]-2-(5-fluoro-2,5-dihydropyrimidin-2-yl)propanamide (PubChem CID 163415935) has the molecular formula C17H29FN6O4S and a molecular weight of 432.52 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-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-2-yl)propanamide
PubChem CID163415935
Molecular FormulaC17H29FN6O4S
Molecular Weight432.52 g/mol
Exact Mass432.20
IUPAC Name3,3-diamino-N-[4-(1,1-dioxothian-4-yl)oxypiperidin-3-yl]-2-(5-fluoro-2,5-dihydropyrimidin-2-yl)propanamide
SMILESNC(N)C(C(=O)NC1CNCCC1OC1CCS(=O)(=O)CC1)C1N=CC(F)C=N1
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)
InChIKeyAEJQNAXYNLMCLG-UHFFFAOYSA-N
XLogP-1.89
TPSA161.26 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 5-1.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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

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-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-2-yl)propanamide (CID 163415935) is 3,3-diamino-N-[4-(1,1-dioxothian-4-yl)oxypiperidin-3-yl]-2-(5-fluoro-2,5-dihydropyrimidin-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-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-2-yl)propanamide is NC(N)C(C(=O)NC1CNCCC1OC1CCS(=O)(=O)CC1)C1N=CC(F)C=N1.
What is the InChIKey of 3,3-diamino-N-[4-(1,1-dioxothian-4-yl)oxypiperidin-3-yl]-2-(5-fluoro-2,5-dihydropyrimidin-2-yl)propanamide?
The InChIKey is AEJQNAXYNLMCLG-UHFFFAOYSA-N. 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).
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-2-yl)propanamide?
3,3-diamino-N-[4-(1,1-dioxothian-4-yl)oxypiperidin-3-yl]-2-(5-fluoro-2,5-dihydropyrimidin-2-yl)propanamide has a molecular weight of 432.52 g/mol, XLogP of -1.89, 6 rotatable bonds, 4 hydrogen bond donors, and 9 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-2-yl)propanamide is sourced from PubChem (CID 163415935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).