(2S)-2-amino-3-(1H-imidazol-5-yl)-1-(2-pyridin-3-yl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)propan-1-one

C17H18N6O2 — CID 169420006

IUPAC(2S)-2-amino-3-(1H-imidazol-5-yl)-1-(2-pyridin-3-yl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)propan-1-one
SMILESN[C@@H](Cc1cnc[nH]1)C(=O)N1CCc2oc(-c3cccnc3)nc2C1
InChIInChI=1S/C17H18N6O2/c18-13(6-12-8-20-10-21-12)17(24)23-5-3-15-14(9-23)22-16(25-15)11-2-1-4-19-7-11/h1-2,4,7-8,10,13H,3,5-6,9,18H2,(H,20,21)/t13-/m0/s1
InChIKeyDFUSTKROFJCAHI-ZDUSSCGKSA-N
MW338.37 g/mol
LogP0.91
Rot. Bonds4

About (2S)-2-amino-3-(1H-imidazol-5-yl)-1-(2-pyridin-3-yl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)propan-1-one

(2S)-2-amino-3-(1H-imidazol-5-yl)-1-(2-pyridin-3-yl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)propan-1-one (PubChem CID 169420006) has the molecular formula C17H18N6O2 and a molecular weight of 338.37 g/mol. Its IUPAC name is (2S)-2-amino-3-(1H-imidazol-5-yl)-1-(2-pyridin-3-yl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)propan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-3-(1H-imidazol-5-yl)-1-(2-pyridin-3-yl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)propan-1-one
PubChem CID169420006
Molecular FormulaC17H18N6O2
Molecular Weight338.37 g/mol
Exact Mass338.15
IUPAC Name(2S)-2-amino-3-(1H-imidazol-5-yl)-1-(2-pyridin-3-yl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)propan-1-one
SMILESN[C@@H](Cc1cnc[nH]1)C(=O)N1CCc2oc(-c3cccnc3)nc2C1
InChIInChI=1S/C17H18N6O2/c18-13(6-12-8-20-10-21-12)17(24)23-5-3-15-14(9-23)22-16(25-15)11-2-1-4-19-7-11/h1-2,4,7-8,10,13H,3,5-6,9,18H2,(H,20,21)/t13-/m0/s1
InChIKeyDFUSTKROFJCAHI-ZDUSSCGKSA-N
XLogP0.91
TPSA113.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-2-amino-3-(1H-imidazol-5-yl)-1-(2-pyridin-3-yl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)propan-1-one with MolForge

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Related Compounds

(2S)-2-amino-3-(1H-imidazol-5-yl)-1-(2-phenyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)propan-1-one
CID 169421529
(2S)-2-amino-1-(2-benzyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-3-(1H-imidazol-5-yl)propan-1-one;dihydrochloride
CID 171340028
(2S)-2-amino-1-(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-(1H-imidazol-5-yl)propan-1-one;dihydrochloride
CID 154884734
(1-methylpyrrolidin-3-yl)-(2-pyridin-3-yl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)methanone
CID 170512029
[(1S,2S,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-(2-pyridin-3-yl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)methanone
CID 170512265
(2S)-2-amino-3-(1H-imidazol-5-yl)-1-(2-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)propan-1-one
CID 163307972
(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-(2-pyridin-3-yl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)methanone
CID 170502442
(2S)-2-amino-3-(1H-imidazol-5-yl)-1-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)propan-1-one
CID 154570954
(5R,6S)-5-phenyl-6-(2-pyridin-3-yl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl)morpholin-3-one
CID 170507374
(2S)-2-amino-1-(6-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-(1H-imidazol-5-yl)propan-1-one
CID 70755477
1-(5-methyl-1,3,4-thiadiazol-2-yl)-4-(2-pyridin-3-yl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl)pyrrolidin-2-one
CID 170504120
(2S)-2-amino-1-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]-3-(1H-imidazol-5-yl)propan-1-one
CID 70772401

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(1H-imidazol-5-yl)-1-(2-pyridin-3-yl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)propan-1-one?
The IUPAC name of (2S)-2-amino-3-(1H-imidazol-5-yl)-1-(2-pyridin-3-yl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)propan-1-one (CID 169420006) is (2S)-2-amino-3-(1H-imidazol-5-yl)-1-(2-pyridin-3-yl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)propan-1-one.
What is the SMILES notation for (2S)-2-amino-3-(1H-imidazol-5-yl)-1-(2-pyridin-3-yl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)propan-1-one?
The canonical SMILES for (2S)-2-amino-3-(1H-imidazol-5-yl)-1-(2-pyridin-3-yl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)propan-1-one is N[C@@H](Cc1cnc[nH]1)C(=O)N1CCc2oc(-c3cccnc3)nc2C1.
What is the InChIKey of (2S)-2-amino-3-(1H-imidazol-5-yl)-1-(2-pyridin-3-yl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)propan-1-one?
The InChIKey is DFUSTKROFJCAHI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H18N6O2/c18-13(6-12-8-20-10-21-12)17(24)23-5-3-15-14(9-23)22-16(25-15)11-2-1-4-19-7-11/h1-2,4,7-8,10,13H,3,5-6,9,18H2,(H,20,21)/t13-/m0/s1.
What are the key properties of (2S)-2-amino-3-(1H-imidazol-5-yl)-1-(2-pyridin-3-yl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)propan-1-one?
(2S)-2-amino-3-(1H-imidazol-5-yl)-1-(2-pyridin-3-yl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)propan-1-one has a molecular weight of 338.37 g/mol, XLogP of 0.91, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(1H-imidazol-5-yl)-1-(2-pyridin-3-yl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)propan-1-one is sourced from PubChem (CID 169420006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).