(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

C19H23Cl2N5O2 — CID 171340028

IUPAC(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
SMILESCl.Cl.N[C@@H](Cc1cnc[nH]1)C(=O)N1CCc2oc(Cc3ccccc3)nc2C1
InChIInChI=1S/C19H21N5O2.2ClH/c20-15(9-14-10-21-12-22-14)19(25)24-7-6-17-16(11-24)23-18(26-17)8-13-4-2-1-3-5-13;;/h1-5,10,12,15H,6-9,11,20H2,(H,21,22);2*1H/t15-;;/m0../s1
InChIKeyJTXFDHKWRMMWPO-CKUXDGONSA-N
MW424.33 g/mol
LogP2.29
Rot. Bonds5

About (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

(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 (PubChem CID 171340028) has the molecular formula C19H23Cl2N5O2 and a molecular weight of 424.33 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID171340028
Molecular FormulaC19H23Cl2N5O2
Molecular Weight424.33 g/mol
Exact Mass423.12
IUPAC Name(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
SMILESCl.Cl.N[C@@H](Cc1cnc[nH]1)C(=O)N1CCc2oc(Cc3ccccc3)nc2C1
InChIInChI=1S/C19H21N5O2.2ClH/c20-15(9-14-10-21-12-22-14)19(25)24-7-6-17-16(11-24)23-18(26-17)8-13-4-2-1-3-5-13;;/h1-5,10,12,15H,6-9,11,20H2,(H,21,22);2*1H/t15-;;/m0../s1
InChIKeyJTXFDHKWRMMWPO-CKUXDGONSA-N
XLogP2.29
TPSA101.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.33
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (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 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-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
(2S)-2-amino-3-hydroxy-1-[2-(2-phenylethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]propan-1-one
CID 171910348
(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
(2-benzyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-[4-(hydroxymethyl)phenyl]methanone
CID 171907629
2-benzyl-5-methylsulfonyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine
CID 169416004
(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
3-(benzenesulfonyl)-1-(2-benzyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)propan-1-one
CID 169416689
(2-benzyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-[4-(difluoromethoxy)phenyl]methanone
CID 169415595
(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-(2-benzyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-3-(1,2-oxazol-5-yl)propan-1-one
CID 170511763
N-[[(2R,5S)-5-[2-(2-benzyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-2-oxoethyl]-1-methylpyrrolidin-2-yl]methyl]acetamide
CID 170505723

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cl.Cl.N[C@@H](Cc1cnc[nH]1)C(=O)N1CCc2oc(Cc3ccccc3)nc2C1.
What is the InChIKey of (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?
The InChIKey is JTXFDHKWRMMWPO-CKUXDGONSA-N. The full InChI is InChI=1S/C19H21N5O2.2ClH/c20-15(9-14-10-21-12-22-14)19(25)24-7-6-17-16(11-24)23-18(26-17)8-13-4-2-1-3-5-13;;/h1-5,10,12,15H,6-9,11,20H2,(H,21,22);2*1H/t15-;;/m0../s1.
What are the key properties of (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?
(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 has a molecular weight of 424.33 g/mol, XLogP of 2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 171340028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).