(2S)-2-amino-1-[4-[[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one

C17H31N5O3 — CID 119900031

IUPAC(2S)-2-amino-1-[4-[[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one
SMILESCOC(C)c1noc(CN2CCCN(C(=O)[C@@H](N)C(C)(C)C)CC2)n1
InChIInChI=1S/C17H31N5O3/c1-12(24-5)15-19-13(25-20-15)11-21-7-6-8-22(10-9-21)16(23)14(18)17(2,3)4/h12,14H,6-11,18H2,1-5H3/t12?,14-/m1/s1
InChIKeyDIQPBNXSRDWQRN-TYZXPVIJSA-N
MW353.47 g/mol
LogP1.18
Rot. Bonds5

About (2S)-2-amino-1-[4-[[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one

(2S)-2-amino-1-[4-[[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one (PubChem CID 119900031) has the molecular formula C17H31N5O3 and a molecular weight of 353.47 g/mol. Its IUPAC name is (2S)-2-amino-1-[4-[[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-[4-[[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one
PubChem CID119900031
Molecular FormulaC17H31N5O3
Molecular Weight353.47 g/mol
Exact Mass353.24
IUPAC Name(2S)-2-amino-1-[4-[[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one
SMILESCOC(C)c1noc(CN2CCCN(C(=O)[C@@H](N)C(C)(C)C)CC2)n1
InChIInChI=1S/C17H31N5O3/c1-12(24-5)15-19-13(25-20-15)11-21-7-6-8-22(10-9-21)16(23)14(18)17(2,3)4/h12,14H,6-11,18H2,1-5H3/t12?,14-/m1/s1
InChIKeyDIQPBNXSRDWQRN-TYZXPVIJSA-N
XLogP1.18
TPSA97.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S)-2-amino-1-[4-[[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one with MolForge

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Related Compounds

1-{[3-(1-Ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-1,4-diazepane
CID 54595704
1-{[3-(1-Methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-1,4-diazepane
CID 71755474
1-[(4S)-1-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]-4-methoxypyrrolidin-3-yl]-3-ethylurea
CID 53589911
N-[1-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl]-2,2-dimethylpropanamide
CID 169875681
4-Isobutyl-1-isopropyl-6-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-1,4-diazepan-2-one
CID 45159926
2-(acetylamino)-N-ethyl-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-3-methylbutanamide
CID 46990937
(2R)-2-acetamido-N-ethyl-N-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-3-methylbutanamide
CID 52389751
(2S)-2-acetamido-N-ethyl-N-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-3-methylbutanamide
CID 52389752
2-[4-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide
CID 55621454
2-[4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]-N-(2-methoxyethyl)acetamide
CID 56802602
1-[3-(Methoxymethyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine
CID 61553122
2,2-Dimethyl-1-[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 61812430

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[4-[[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one?
The IUPAC name of (2S)-2-amino-1-[4-[[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one (CID 119900031) is (2S)-2-amino-1-[4-[[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one.
What is the SMILES notation for (2S)-2-amino-1-[4-[[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one?
The canonical SMILES for (2S)-2-amino-1-[4-[[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one is COC(C)c1noc(CN2CCCN(C(=O)[C@@H](N)C(C)(C)C)CC2)n1.
What is the InChIKey of (2S)-2-amino-1-[4-[[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one?
The InChIKey is DIQPBNXSRDWQRN-TYZXPVIJSA-N. The full InChI is InChI=1S/C17H31N5O3/c1-12(24-5)15-19-13(25-20-15)11-21-7-6-8-22(10-9-21)16(23)14(18)17(2,3)4/h12,14H,6-11,18H2,1-5H3/t12?,14-/m1/s1.
What are the key properties of (2S)-2-amino-1-[4-[[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one?
(2S)-2-amino-1-[4-[[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one has a molecular weight of 353.47 g/mol, XLogP of 1.18, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[4-[[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one is sourced from PubChem (CID 119900031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).