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

C18H26Cl2N4O3 — CID 120800151

IUPAC[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(5-methyl-1,3-benzoxazol-2-yl)piperazin-1-yl]methanone;dihydrochloride
SMILESCc1ccc2oc(N3CCN(C(=O)[C@@H]4CC[C@H](CN)O4)CC3)nc2c1.Cl.Cl
InChIInChI=1S/C18H24N4O3.2ClH/c1-12-2-4-15-14(10-12)20-18(25-15)22-8-6-21(7-9-22)17(23)16-5-3-13(11-19)24-16;;/h2,4,10,13,16H,3,5-9,11,19H2,1H3;2*1H/t13-,16+;;/m1../s1
InChIKeyKPPAFSYFNCIBCC-QUHUPCLFSA-N
MW417.34 g/mol
LogP2.13
Rot. Bonds3

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

[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(5-methyl-1,3-benzoxazol-2-yl)piperazin-1-yl]methanone;dihydrochloride (PubChem CID 120800151) has the molecular formula C18H26Cl2N4O3 and a molecular weight of 417.34 g/mol. Its IUPAC name is [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(5-methyl-1,3-benzoxazol-2-yl)piperazin-1-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(5-methyl-1,3-benzoxazol-2-yl)piperazin-1-yl]methanone;dihydrochloride
PubChem CID120800151
Molecular FormulaC18H26Cl2N4O3
Molecular Weight417.34 g/mol
Exact Mass416.14
IUPAC Name[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(5-methyl-1,3-benzoxazol-2-yl)piperazin-1-yl]methanone;dihydrochloride
SMILESCc1ccc2oc(N3CCN(C(=O)[C@@H]4CC[C@H](CN)O4)CC3)nc2c1.Cl.Cl
InChIInChI=1S/C18H24N4O3.2ClH/c1-12-2-4-15-14(10-12)20-18(25-15)22-8-6-21(7-9-22)17(23)16-5-3-13(11-19)24-16;;/h2,4,10,13,16H,3,5-9,11,19H2,1H3;2*1H/t13-,16+;;/m1../s1
InChIKeyKPPAFSYFNCIBCC-QUHUPCLFSA-N
XLogP2.13
TPSA84.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.34
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(5-methyl-1,3-benzoxazol-2-yl)piperazin-1-yl]methanone;dihydrochloride
CID 119879911
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]methanone
CID 120801116
[2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(5-methyl-1,3-benzoxazol-2-yl)piperazin-1-yl]methanone;dihydrochloride
CID 119879941
[4-(5-methyl-1,3-benzoxazol-2-yl)piperazin-1-yl]-[(2R,3S)-2-methylmorpholin-3-yl]methanone;dihydrochloride
CID 120941290
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(4-pyridazin-3-ylpiperazin-1-yl)methanone;dihydrochloride
CID 120799693
2-amino-1-[4-(5-methyl-1,3-benzoxazol-2-yl)piperazin-1-yl]-3-phenylpropan-1-one
CID 119879906
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methanone
CID 120782461
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(4-pyrazin-2-ylpiperazin-1-yl)methanone
CID 120798416
1-(5-methyl-1,3-benzoxazol-2-yl)pyrrolidine-3,4-dicarboxamide
CID 126836087
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]methanone
CID 120800250
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 120796726
3-[4-(5-methyl-1,3-benzoxazol-2-yl)piperazin-1-yl]-1-piperazin-1-ylpropan-1-one;dihydrochloride
CID 120982695

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(5-methyl-1,3-benzoxazol-2-yl)piperazin-1-yl]methanone;dihydrochloride?
The IUPAC name of [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(5-methyl-1,3-benzoxazol-2-yl)piperazin-1-yl]methanone;dihydrochloride (CID 120800151) is [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(5-methyl-1,3-benzoxazol-2-yl)piperazin-1-yl]methanone;dihydrochloride.
What is the SMILES notation for [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(5-methyl-1,3-benzoxazol-2-yl)piperazin-1-yl]methanone;dihydrochloride?
The canonical SMILES for [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(5-methyl-1,3-benzoxazol-2-yl)piperazin-1-yl]methanone;dihydrochloride is Cc1ccc2oc(N3CCN(C(=O)[C@@H]4CC[C@H](CN)O4)CC3)nc2c1.Cl.Cl.
What is the InChIKey of [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(5-methyl-1,3-benzoxazol-2-yl)piperazin-1-yl]methanone;dihydrochloride?
The InChIKey is KPPAFSYFNCIBCC-QUHUPCLFSA-N. The full InChI is InChI=1S/C18H24N4O3.2ClH/c1-12-2-4-15-14(10-12)20-18(25-15)22-8-6-21(7-9-22)17(23)16-5-3-13(11-19)24-16;;/h2,4,10,13,16H,3,5-9,11,19H2,1H3;2*1H/t13-,16+;;/m1../s1.
What are the key properties of [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(5-methyl-1,3-benzoxazol-2-yl)piperazin-1-yl]methanone;dihydrochloride?
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(5-methyl-1,3-benzoxazol-2-yl)piperazin-1-yl]methanone;dihydrochloride has a molecular weight of 417.34 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(5-methyl-1,3-benzoxazol-2-yl)piperazin-1-yl]methanone;dihydrochloride is sourced from PubChem (CID 120800151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).