3-[[[4-[(4R,4aS,8aS)-2-oxo-1,3,4,4a,5,6,7,8a-octahydropyrano[2,3-d]pyrimidin-4-yl]benzoyl]amino]methyl]-1,2,4-oxadiazole-5-carboxamide

C18H20N6O5 — CID 110122880

IUPAC3-[[[4-[(4R,4aS,8aS)-2-oxo-1,3,4,4a,5,6,7,8a-octahydropyrano[2,3-d]pyrimidin-4-yl]benzoyl]amino]methyl]-1,2,4-oxadiazole-5-carboxamide
SMILESNC(=O)c1nc(CNC(=O)c2ccc([C@@H]3NC(=O)N[C@H]4OCCC[C@H]43)cc2)no1
InChIInChI=1S/C18H20N6O5/c19-14(25)17-21-12(24-29-17)8-20-15(26)10-5-3-9(4-6-10)13-11-2-1-7-28-16(11)23-18(27)22-13/h3-6,11,13,16H,1-2,7-8H2,(H2,19,25)(H,20,26)(H2,22,23,27)/t11-,13-,16-/m0/s1
InChIKeyUCOUEAOCXWHCGZ-RBOXIYTFSA-N
MW400.40 g/mol
LogP0.21
Rot. Bonds5

About 3-[[[4-[(4R,4aS,8aS)-2-oxo-1,3,4,4a,5,6,7,8a-octahydropyrano[2,3-d]pyrimidin-4-yl]benzoyl]amino]methyl]-1,2,4-oxadiazole-5-carboxamide

3-[[[4-[(4R,4aS,8aS)-2-oxo-1,3,4,4a,5,6,7,8a-octahydropyrano[2,3-d]pyrimidin-4-yl]benzoyl]amino]methyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 110122880) has the molecular formula C18H20N6O5 and a molecular weight of 400.40 g/mol. Its IUPAC name is 3-[[[4-[(4R,4aS,8aS)-2-oxo-1,3,4,4a,5,6,7,8a-octahydropyrano[2,3-d]pyrimidin-4-yl]benzoyl]amino]methyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound Name3-[[[4-[(4R,4aS,8aS)-2-oxo-1,3,4,4a,5,6,7,8a-octahydropyrano[2,3-d]pyrimidin-4-yl]benzoyl]amino]methyl]-1,2,4-oxadiazole-5-carboxamide
PubChem CID110122880
Molecular FormulaC18H20N6O5
Molecular Weight400.40 g/mol
Exact Mass400.15
IUPAC Name3-[[[4-[(4R,4aS,8aS)-2-oxo-1,3,4,4a,5,6,7,8a-octahydropyrano[2,3-d]pyrimidin-4-yl]benzoyl]amino]methyl]-1,2,4-oxadiazole-5-carboxamide
SMILESNC(=O)c1nc(CNC(=O)c2ccc([C@@H]3NC(=O)N[C@H]4OCCC[C@H]43)cc2)no1
InChIInChI=1S/C18H20N6O5/c19-14(25)17-21-12(24-29-17)8-20-15(26)10-5-3-9(4-6-10)13-11-2-1-7-28-16(11)23-18(27)22-13/h3-6,11,13,16H,1-2,7-8H2,(H2,19,25)(H,20,26)(H2,22,23,27)/t11-,13-,16-/m0/s1
InChIKeyUCOUEAOCXWHCGZ-RBOXIYTFSA-N
XLogP0.21
TPSA161.47 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.40
LogP ≤ 50.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 3-[[[4-[(4R,4aS,8aS)-2-oxo-1,3,4,4a,5,6,7,8a-octahydropyrano[2,3-d]pyrimidin-4-yl]benzoyl]amino]methyl]-1,2,4-oxadiazole-5-carboxamide with MolForge

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Related Compounds

4-[(4R,4aS,8aS)-2-oxo-1,3,4,4a,5,6,7,8a-octahydropyrano[2,3-d]pyrimidin-4-yl]-N-[(4-methylthiadiazol-5-yl)methyl]benzamide
CID 110122876
N-[3-[[4-[(4R,4aS,8aS)-2-oxo-1,3,4,4a,5,6,7,8a-octahydropyrano[2,3-d]pyrimidin-4-yl]phenyl]methylamino]-3-oxopropyl]pyridine-3-carboxamide
CID 110122795
3-[[[4-(oxolan-2-ylmethoxy)phenyl]carbamoylamino]methyl]-1,2,4-oxadiazole-5-carboxamide
CID 118768775
N-[[3-[(4R,4aS,8aS)-2-oxo-1,3,4,4a,5,6,7,8a-octahydropyrano[2,3-d]pyrimidin-4-yl]phenyl]methyl]-1,4,6-trimethyl-2-oxopyridine-3-carboxamide
CID 110122829
3-[[[2-(aminomethyl)piperidine-1-carbonyl]amino]methyl]-1,2,4-oxadiazole-5-carboxamide
CID 131898193
3-[(4H-thieno[3,2-b]pyrrole-5-carbonylamino)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 91781266
N-[[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl]-4-(tetrazol-1-ylmethyl)benzamide
CID 118779570
N-[[5-[(2R)-oxolan-2-yl]-1,2,4-oxadiazol-3-yl]methyl]-4-(tetrazol-1-ylmethyl)benzamide
CID 125168186
3-[(2,3,3-trimethylbutanoylamino)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 70969869
4-hydrazinyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzamide
CID 106409201
N-[[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl]-4-(pyridin-2-ylsulfanylmethyl)benzamide
CID 131925451
3-hydroxy-N-[[5-[(2R)-oxolan-2-yl]-1,2,4-oxadiazol-3-yl]methyl]pyridine-2-carboxamide
CID 125437836

Frequently Asked Questions

What is the IUPAC name of 3-[[[4-[(4R,4aS,8aS)-2-oxo-1,3,4,4a,5,6,7,8a-octahydropyrano[2,3-d]pyrimidin-4-yl]benzoyl]amino]methyl]-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of 3-[[[4-[(4R,4aS,8aS)-2-oxo-1,3,4,4a,5,6,7,8a-octahydropyrano[2,3-d]pyrimidin-4-yl]benzoyl]amino]methyl]-1,2,4-oxadiazole-5-carboxamide (CID 110122880) is 3-[[[4-[(4R,4aS,8aS)-2-oxo-1,3,4,4a,5,6,7,8a-octahydropyrano[2,3-d]pyrimidin-4-yl]benzoyl]amino]methyl]-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for 3-[[[4-[(4R,4aS,8aS)-2-oxo-1,3,4,4a,5,6,7,8a-octahydropyrano[2,3-d]pyrimidin-4-yl]benzoyl]amino]methyl]-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for 3-[[[4-[(4R,4aS,8aS)-2-oxo-1,3,4,4a,5,6,7,8a-octahydropyrano[2,3-d]pyrimidin-4-yl]benzoyl]amino]methyl]-1,2,4-oxadiazole-5-carboxamide is NC(=O)c1nc(CNC(=O)c2ccc([C@@H]3NC(=O)N[C@H]4OCCC[C@H]43)cc2)no1.
What is the InChIKey of 3-[[[4-[(4R,4aS,8aS)-2-oxo-1,3,4,4a,5,6,7,8a-octahydropyrano[2,3-d]pyrimidin-4-yl]benzoyl]amino]methyl]-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is UCOUEAOCXWHCGZ-RBOXIYTFSA-N. The full InChI is InChI=1S/C18H20N6O5/c19-14(25)17-21-12(24-29-17)8-20-15(26)10-5-3-9(4-6-10)13-11-2-1-7-28-16(11)23-18(27)22-13/h3-6,11,13,16H,1-2,7-8H2,(H2,19,25)(H,20,26)(H2,22,23,27)/t11-,13-,16-/m0/s1.
What are the key properties of 3-[[[4-[(4R,4aS,8aS)-2-oxo-1,3,4,4a,5,6,7,8a-octahydropyrano[2,3-d]pyrimidin-4-yl]benzoyl]amino]methyl]-1,2,4-oxadiazole-5-carboxamide?
3-[[[4-[(4R,4aS,8aS)-2-oxo-1,3,4,4a,5,6,7,8a-octahydropyrano[2,3-d]pyrimidin-4-yl]benzoyl]amino]methyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 400.40 g/mol, XLogP of 0.21, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[4-[(4R,4aS,8aS)-2-oxo-1,3,4,4a,5,6,7,8a-octahydropyrano[2,3-d]pyrimidin-4-yl]benzoyl]amino]methyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 110122880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).