tert-butyl N-[[3-[5-(azepan-1-ylmethyl)thiophen-2-yl]-1,2,4-oxadiazol-5-yl]methyl]carbamate

C19H28N4O3S — CID 18699961

IUPACtert-butyl N-[[3-[5-(azepan-1-ylmethyl)thiophen-2-yl]-1,2,4-oxadiazol-5-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1nc(-c2ccc(CN3CCCCCC3)s2)no1
InChIInChI=1S/C19H28N4O3S/c1-19(2,3)25-18(24)20-12-16-21-17(22-26-16)15-9-8-14(27-15)13-23-10-6-4-5-7-11-23/h8-9H,4-7,10-13H2,1-3H3,(H,20,24)
InChIKeyGRGCSYYZXFUYSH-UHFFFAOYSA-N
MW392.53 g/mol
LogP4.20
Rot. Bonds5

About tert-butyl N-[[3-[5-(azepan-1-ylmethyl)thiophen-2-yl]-1,2,4-oxadiazol-5-yl]methyl]carbamate

tert-butyl N-[[3-[5-(azepan-1-ylmethyl)thiophen-2-yl]-1,2,4-oxadiazol-5-yl]methyl]carbamate (PubChem CID 18699961) has the molecular formula C19H28N4O3S and a molecular weight of 392.53 g/mol. Its IUPAC name is tert-butyl N-[[3-[5-(azepan-1-ylmethyl)thiophen-2-yl]-1,2,4-oxadiazol-5-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-[5-(azepan-1-ylmethyl)thiophen-2-yl]-1,2,4-oxadiazol-5-yl]methyl]carbamate
PubChem CID18699961
Molecular FormulaC19H28N4O3S
Molecular Weight392.53 g/mol
Exact Mass392.19
IUPAC Nametert-butyl N-[[3-[5-(azepan-1-ylmethyl)thiophen-2-yl]-1,2,4-oxadiazol-5-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1nc(-c2ccc(CN3CCCCCC3)s2)no1
InChIInChI=1S/C19H28N4O3S/c1-19(2,3)25-18(24)20-12-16-21-17(22-26-16)15-9-8-14(27-15)13-23-10-6-4-5-7-11-23/h8-9H,4-7,10-13H2,1-3H3,(H,20,24)
InChIKeyGRGCSYYZXFUYSH-UHFFFAOYSA-N
XLogP4.20
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.53
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[[3-[5-(azepan-1-ylmethyl)thiophen-2-yl]-1,2,4-oxadiazol-5-yl]methyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]carbamate
CID 56770463
tert-butyl N-[4-oxo-4-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]butyl]carbamate
CID 55523991
4-[5-(piperidin-1-ylmethyl)thiophen-2-yl]benzoic acid
CID 58256876
methyl 4-[5-(azocan-1-ylmethyl)-1,2,4-oxadiazol-3-yl]benzoate
CID 42244095
N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]cyclohexanecarboxamide
CID 110293437
N-[[3-[5-(acetamidomethyl)thiophen-2-yl]-1,2,4-oxadiazol-5-yl]methyl]benzamide
CID 53125965
2-[5-[5-(azepan-1-ylmethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]ethyl acetate
CID 18699979
tert-butyl N-[[3-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamate
CID 58393262
ethyl 3-[5-(azepan-1-ylmethyl)thiophen-2-yl]-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 18940453
N-[[3-[5-[(propanoylamino)methyl]thiophen-2-yl]-1,2,4-oxadiazol-5-yl]methyl]benzamide
CID 53126049
tert-butyl N-[[3-[4-[4-(oxiran-2-ylmethylsulfanyl)phenoxy]phenyl]-1,2,4-oxadiazol-5-yl]methyl]carbamate
CID 134443425
N-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(piperidin-1-ylmethyl)benzamide
CID 72932689

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-[5-(azepan-1-ylmethyl)thiophen-2-yl]-1,2,4-oxadiazol-5-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[3-[5-(azepan-1-ylmethyl)thiophen-2-yl]-1,2,4-oxadiazol-5-yl]methyl]carbamate (CID 18699961) is tert-butyl N-[[3-[5-(azepan-1-ylmethyl)thiophen-2-yl]-1,2,4-oxadiazol-5-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-[5-(azepan-1-ylmethyl)thiophen-2-yl]-1,2,4-oxadiazol-5-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-[5-(azepan-1-ylmethyl)thiophen-2-yl]-1,2,4-oxadiazol-5-yl]methyl]carbamate is CC(C)(C)OC(=O)NCc1nc(-c2ccc(CN3CCCCCC3)s2)no1.
What is the InChIKey of tert-butyl N-[[3-[5-(azepan-1-ylmethyl)thiophen-2-yl]-1,2,4-oxadiazol-5-yl]methyl]carbamate?
The InChIKey is GRGCSYYZXFUYSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O3S/c1-19(2,3)25-18(24)20-12-16-21-17(22-26-16)15-9-8-14(27-15)13-23-10-6-4-5-7-11-23/h8-9H,4-7,10-13H2,1-3H3,(H,20,24).
What are the key properties of tert-butyl N-[[3-[5-(azepan-1-ylmethyl)thiophen-2-yl]-1,2,4-oxadiazol-5-yl]methyl]carbamate?
tert-butyl N-[[3-[5-(azepan-1-ylmethyl)thiophen-2-yl]-1,2,4-oxadiazol-5-yl]methyl]carbamate has a molecular weight of 392.53 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-[5-(azepan-1-ylmethyl)thiophen-2-yl]-1,2,4-oxadiazol-5-yl]methyl]carbamate is sourced from PubChem (CID 18699961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).