[4-(5-methyl-1,3-benzoxazol-2-yl)piperazin-1-yl]-[(2R,3S)-2-methylmorpholin-3-yl]methanone;dihydrochloride

C18H26Cl2N4O3 — CID 120941290

IUPAC[4-(5-methyl-1,3-benzoxazol-2-yl)piperazin-1-yl]-[(2R,3S)-2-methylmorpholin-3-yl]methanone;dihydrochloride
SMILESCc1ccc2oc(N3CCN(C(=O)[C@H]4NCCO[C@@H]4C)CC3)nc2c1.Cl.Cl
InChIInChI=1S/C18H24N4O3.2ClH/c1-12-3-4-15-14(11-12)20-18(25-15)22-8-6-21(7-9-22)17(23)16-13(2)24-10-5-19-16;;/h3-4,11,13,16,19H,5-10H2,1-2H3;2*1H/t13-,16+;;/m1../s1
InChIKeyMHFRXSZFBPWTND-QUHUPCLFSA-N
MW417.34 g/mol
LogP2.01
Rot. Bonds2

About [4-(5-methyl-1,3-benzoxazol-2-yl)piperazin-1-yl]-[(2R,3S)-2-methylmorpholin-3-yl]methanone;dihydrochloride

[4-(5-methyl-1,3-benzoxazol-2-yl)piperazin-1-yl]-[(2R,3S)-2-methylmorpholin-3-yl]methanone;dihydrochloride (PubChem CID 120941290) has the molecular formula C18H26Cl2N4O3 and a molecular weight of 417.34 g/mol. Its IUPAC name is [4-(5-methyl-1,3-benzoxazol-2-yl)piperazin-1-yl]-[(2R,3S)-2-methylmorpholin-3-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name[4-(5-methyl-1,3-benzoxazol-2-yl)piperazin-1-yl]-[(2R,3S)-2-methylmorpholin-3-yl]methanone;dihydrochloride
PubChem CID120941290
Molecular FormulaC18H26Cl2N4O3
Molecular Weight417.34 g/mol
Exact Mass416.14
IUPAC Name[4-(5-methyl-1,3-benzoxazol-2-yl)piperazin-1-yl]-[(2R,3S)-2-methylmorpholin-3-yl]methanone;dihydrochloride
SMILESCc1ccc2oc(N3CCN(C(=O)[C@H]4NCCO[C@@H]4C)CC3)nc2c1.Cl.Cl
InChIInChI=1S/C18H24N4O3.2ClH/c1-12-3-4-15-14(11-12)20-18(25-15)22-8-6-21(7-9-22)17(23)16-13(2)24-10-5-19-16;;/h3-4,11,13,16,19H,5-10H2,1-2H3;2*1H/t13-,16+;;/m1../s1
InChIKeyMHFRXSZFBPWTND-QUHUPCLFSA-N
XLogP2.01
TPSA70.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.34
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(5-methyl-1,3-benzoxazol-2-yl)piperazin-1-yl]-[(2R,3S)-2-methylmorpholin-3-yl]methanone;dihydrochloride?
The IUPAC name of [4-(5-methyl-1,3-benzoxazol-2-yl)piperazin-1-yl]-[(2R,3S)-2-methylmorpholin-3-yl]methanone;dihydrochloride (CID 120941290) is [4-(5-methyl-1,3-benzoxazol-2-yl)piperazin-1-yl]-[(2R,3S)-2-methylmorpholin-3-yl]methanone;dihydrochloride.
What is the SMILES notation for [4-(5-methyl-1,3-benzoxazol-2-yl)piperazin-1-yl]-[(2R,3S)-2-methylmorpholin-3-yl]methanone;dihydrochloride?
The canonical SMILES for [4-(5-methyl-1,3-benzoxazol-2-yl)piperazin-1-yl]-[(2R,3S)-2-methylmorpholin-3-yl]methanone;dihydrochloride is Cc1ccc2oc(N3CCN(C(=O)[C@H]4NCCO[C@@H]4C)CC3)nc2c1.Cl.Cl.
What is the InChIKey of [4-(5-methyl-1,3-benzoxazol-2-yl)piperazin-1-yl]-[(2R,3S)-2-methylmorpholin-3-yl]methanone;dihydrochloride?
The InChIKey is MHFRXSZFBPWTND-QUHUPCLFSA-N. The full InChI is InChI=1S/C18H24N4O3.2ClH/c1-12-3-4-15-14(11-12)20-18(25-15)22-8-6-21(7-9-22)17(23)16-13(2)24-10-5-19-16;;/h3-4,11,13,16,19H,5-10H2,1-2H3;2*1H/t13-,16+;;/m1../s1.
What are the key properties of [4-(5-methyl-1,3-benzoxazol-2-yl)piperazin-1-yl]-[(2R,3S)-2-methylmorpholin-3-yl]methanone;dihydrochloride?
[4-(5-methyl-1,3-benzoxazol-2-yl)piperazin-1-yl]-[(2R,3S)-2-methylmorpholin-3-yl]methanone;dihydrochloride has a molecular weight of 417.34 g/mol, XLogP of 2.01, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-methyl-1,3-benzoxazol-2-yl)piperazin-1-yl]-[(2R,3S)-2-methylmorpholin-3-yl]methanone;dihydrochloride is sourced from PubChem (CID 120941290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).