3-amino-2-(5-fluoro-1,3-diazinan-2-yl)-3-nitroso-N-[4-(1-oxothian-4-yl)oxy-3-pyridinyl]propanamide

C17H25FN6O4S — CID 90382381

IUPAC3-amino-2-(5-fluoro-1,3-diazinan-2-yl)-3-nitroso-N-[4-(1-oxothian-4-yl)oxy-3-pyridinyl]propanamide
SMILESNC(N=O)C(C(=O)Nc1cnccc1OC1CCS(=O)CC1)C1NCC(F)CN1
InChIInChI=1S/C17H25FN6O4S/c18-10-7-21-16(22-8-10)14(15(19)24-26)17(25)23-12-9-20-4-1-13(12)28-11-2-5-29(27)6-3-11/h1,4,9-11,14-16,21-22H,2-3,5-8,19H2,(H,23,25)
InChIKeyCNKILMAQOINKCX-UHFFFAOYSA-N
MW428.49 g/mol
LogP-0.17
Rot. Bonds7

About 3-amino-2-(5-fluoro-1,3-diazinan-2-yl)-3-nitroso-N-[4-(1-oxothian-4-yl)oxy-3-pyridinyl]propanamide

3-amino-2-(5-fluoro-1,3-diazinan-2-yl)-3-nitroso-N-[4-(1-oxothian-4-yl)oxy-3-pyridinyl]propanamide (PubChem CID 90382381) has the molecular formula C17H25FN6O4S and a molecular weight of 428.49 g/mol. Its IUPAC name is 3-amino-2-(5-fluoro-1,3-diazinan-2-yl)-3-nitroso-N-[4-(1-oxothian-4-yl)oxy-3-pyridinyl]propanamide.

Molecular Properties

Compound Name3-amino-2-(5-fluoro-1,3-diazinan-2-yl)-3-nitroso-N-[4-(1-oxothian-4-yl)oxy-3-pyridinyl]propanamide
PubChem CID90382381
Molecular FormulaC17H25FN6O4S
Molecular Weight428.49 g/mol
Exact Mass428.16
IUPAC Name3-amino-2-(5-fluoro-1,3-diazinan-2-yl)-3-nitroso-N-[4-(1-oxothian-4-yl)oxy-3-pyridinyl]propanamide
SMILESNC(N=O)C(C(=O)Nc1cnccc1OC1CCS(=O)CC1)C1NCC(F)CN1
InChIInChI=1S/C17H25FN6O4S/c18-10-7-21-16(22-8-10)14(15(19)24-26)17(25)23-12-9-20-4-1-13(12)28-11-2-5-29(27)6-3-11/h1,4,9-11,14-16,21-22H,2-3,5-8,19H2,(H,23,25)
InChIKeyCNKILMAQOINKCX-UHFFFAOYSA-N
XLogP-0.17
TPSA147.80 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 5-0.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(5-fluoro-1,3-diazinan-2-yl)-3-nitroso-N-[4-(1-oxothian-4-yl)oxy-3-pyridinyl]propanamide?
The IUPAC name of 3-amino-2-(5-fluoro-1,3-diazinan-2-yl)-3-nitroso-N-[4-(1-oxothian-4-yl)oxy-3-pyridinyl]propanamide (CID 90382381) is 3-amino-2-(5-fluoro-1,3-diazinan-2-yl)-3-nitroso-N-[4-(1-oxothian-4-yl)oxy-3-pyridinyl]propanamide.
What is the SMILES notation for 3-amino-2-(5-fluoro-1,3-diazinan-2-yl)-3-nitroso-N-[4-(1-oxothian-4-yl)oxy-3-pyridinyl]propanamide?
The canonical SMILES for 3-amino-2-(5-fluoro-1,3-diazinan-2-yl)-3-nitroso-N-[4-(1-oxothian-4-yl)oxy-3-pyridinyl]propanamide is NC(N=O)C(C(=O)Nc1cnccc1OC1CCS(=O)CC1)C1NCC(F)CN1.
What is the InChIKey of 3-amino-2-(5-fluoro-1,3-diazinan-2-yl)-3-nitroso-N-[4-(1-oxothian-4-yl)oxy-3-pyridinyl]propanamide?
The InChIKey is CNKILMAQOINKCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FN6O4S/c18-10-7-21-16(22-8-10)14(15(19)24-26)17(25)23-12-9-20-4-1-13(12)28-11-2-5-29(27)6-3-11/h1,4,9-11,14-16,21-22H,2-3,5-8,19H2,(H,23,25).
What are the key properties of 3-amino-2-(5-fluoro-1,3-diazinan-2-yl)-3-nitroso-N-[4-(1-oxothian-4-yl)oxy-3-pyridinyl]propanamide?
3-amino-2-(5-fluoro-1,3-diazinan-2-yl)-3-nitroso-N-[4-(1-oxothian-4-yl)oxy-3-pyridinyl]propanamide has a molecular weight of 428.49 g/mol, XLogP of -0.17, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(5-fluoro-1,3-diazinan-2-yl)-3-nitroso-N-[4-(1-oxothian-4-yl)oxy-3-pyridinyl]propanamide is sourced from PubChem (CID 90382381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).