2-[4-[(1R)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide

C17H31N5O2 — CID 97089534

IUPAC2-[4-[(1R)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide
SMILESC[C@H](c1nc(C(C)(C)C)no1)N1CCCN(CC(=O)N(C)C)CC1
InChIInChI=1S/C17H31N5O2/c1-13(15-18-16(19-24-15)17(2,3)4)22-9-7-8-21(10-11-22)12-14(23)20(5)6/h13H,7-12H2,1-6H3/t13-/m1/s1
InChIKeyQOAOTOWWWQNADE-CYBMUJFWSA-N
MW337.47 g/mol
LogP1.52
Rot. Bonds4

About 2-[4-[(1R)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide

2-[4-[(1R)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide (PubChem CID 97089534) has the molecular formula C17H31N5O2 and a molecular weight of 337.47 g/mol. Its IUPAC name is 2-[4-[(1R)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[4-[(1R)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide
PubChem CID97089534
Molecular FormulaC17H31N5O2
Molecular Weight337.47 g/mol
Exact Mass337.25
IUPAC Name2-[4-[(1R)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide
SMILESC[C@H](c1nc(C(C)(C)C)no1)N1CCCN(CC(=O)N(C)C)CC1
InChIInChI=1S/C17H31N5O2/c1-13(15-18-16(19-24-15)17(2,3)4)22-9-7-8-21(10-11-22)12-14(23)20(5)6/h13H,7-12H2,1-6H3/t13-/m1/s1
InChIKeyQOAOTOWWWQNADE-CYBMUJFWSA-N
XLogP1.52
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1R)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[4-[(1R)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide (CID 97089534) is 2-[4-[(1R)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[4-[(1R)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[4-[(1R)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide is C[C@H](c1nc(C(C)(C)C)no1)N1CCCN(CC(=O)N(C)C)CC1.
What is the InChIKey of 2-[4-[(1R)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide?
The InChIKey is QOAOTOWWWQNADE-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H31N5O2/c1-13(15-18-16(19-24-15)17(2,3)4)22-9-7-8-21(10-11-22)12-14(23)20(5)6/h13H,7-12H2,1-6H3/t13-/m1/s1.
What are the key properties of 2-[4-[(1R)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide?
2-[4-[(1R)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide has a molecular weight of 337.47 g/mol, XLogP of 1.52, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1R)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 97089534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).