(1R)-2-phenyl-1-[5-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]-1,3,4-oxadiazol-2-yl]ethanamine;dihydrochloride

C20H27Cl2N5OS — CID 154917546

IUPAC(1R)-2-phenyl-1-[5-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]-1,3,4-oxadiazol-2-yl]ethanamine;dihydrochloride
SMILESCl.Cl.N[C@H](Cc1ccccc1)c1nnc(N2CCCN(Cc3cccs3)CC2)o1
InChIInChI=1S/C20H25N5OS.2ClH/c21-18(14-16-6-2-1-3-7-16)19-22-23-20(26-19)25-10-5-9-24(11-12-25)15-17-8-4-13-27-17;;/h1-4,6-8,13,18H,5,9-12,14-15,21H2;2*1H/t18-;;/m1../s1
InChIKeyMNHRWVHUKWKVDL-JPKZNVRTSA-N
MW456.44 g/mol
LogP3.93
Rot. Bonds6

About (1R)-2-phenyl-1-[5-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]-1,3,4-oxadiazol-2-yl]ethanamine;dihydrochloride

(1R)-2-phenyl-1-[5-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]-1,3,4-oxadiazol-2-yl]ethanamine;dihydrochloride (PubChem CID 154917546) has the molecular formula C20H27Cl2N5OS and a molecular weight of 456.44 g/mol. Its IUPAC name is (1R)-2-phenyl-1-[5-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]-1,3,4-oxadiazol-2-yl]ethanamine;dihydrochloride.

Molecular Properties

Compound Name(1R)-2-phenyl-1-[5-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]-1,3,4-oxadiazol-2-yl]ethanamine;dihydrochloride
PubChem CID154917546
Molecular FormulaC20H27Cl2N5OS
Molecular Weight456.44 g/mol
Exact Mass455.13
IUPAC Name(1R)-2-phenyl-1-[5-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]-1,3,4-oxadiazol-2-yl]ethanamine;dihydrochloride
SMILESCl.Cl.N[C@H](Cc1ccccc1)c1nnc(N2CCCN(Cc3cccs3)CC2)o1
InChIInChI=1S/C20H25N5OS.2ClH/c21-18(14-16-6-2-1-3-7-16)19-22-23-20(26-19)25-10-5-9-24(11-12-25)15-17-8-4-13-27-17;;/h1-4,6-8,13,18H,5,9-12,14-15,21H2;2*1H/t18-;;/m1../s1
InChIKeyMNHRWVHUKWKVDL-JPKZNVRTSA-N
XLogP3.93
TPSA71.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.44
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1R)-2-phenyl-1-[5-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]-1,3,4-oxadiazol-2-yl]ethanamine;dihydrochloride?
The IUPAC name of (1R)-2-phenyl-1-[5-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]-1,3,4-oxadiazol-2-yl]ethanamine;dihydrochloride (CID 154917546) is (1R)-2-phenyl-1-[5-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]-1,3,4-oxadiazol-2-yl]ethanamine;dihydrochloride.
What is the SMILES notation for (1R)-2-phenyl-1-[5-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]-1,3,4-oxadiazol-2-yl]ethanamine;dihydrochloride?
The canonical SMILES for (1R)-2-phenyl-1-[5-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]-1,3,4-oxadiazol-2-yl]ethanamine;dihydrochloride is Cl.Cl.N[C@H](Cc1ccccc1)c1nnc(N2CCCN(Cc3cccs3)CC2)o1.
What is the InChIKey of (1R)-2-phenyl-1-[5-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]-1,3,4-oxadiazol-2-yl]ethanamine;dihydrochloride?
The InChIKey is MNHRWVHUKWKVDL-JPKZNVRTSA-N. The full InChI is InChI=1S/C20H25N5OS.2ClH/c21-18(14-16-6-2-1-3-7-16)19-22-23-20(26-19)25-10-5-9-24(11-12-25)15-17-8-4-13-27-17;;/h1-4,6-8,13,18H,5,9-12,14-15,21H2;2*1H/t18-;;/m1../s1.
What are the key properties of (1R)-2-phenyl-1-[5-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]-1,3,4-oxadiazol-2-yl]ethanamine;dihydrochloride?
(1R)-2-phenyl-1-[5-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]-1,3,4-oxadiazol-2-yl]ethanamine;dihydrochloride has a molecular weight of 456.44 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-phenyl-1-[5-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]-1,3,4-oxadiazol-2-yl]ethanamine;dihydrochloride is sourced from PubChem (CID 154917546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).