N-(5-tert-butyl-1,2-oxazol-3-yl)-4-(2-morpholin-4-ylacetyl)-1,4-diazepane-1-carboxamide

C19H31N5O4 — CID 54586804

IUPACN-(5-tert-butyl-1,2-oxazol-3-yl)-4-(2-morpholin-4-ylacetyl)-1,4-diazepane-1-carboxamide
SMILESCC(C)(C)c1cc(NC(=O)N2CCCN(C(=O)CN3CCOCC3)CC2)no1
InChIInChI=1S/C19H31N5O4/c1-19(2,3)15-13-16(21-28-15)20-18(26)24-6-4-5-23(7-8-24)17(25)14-22-9-11-27-12-10-22/h13H,4-12,14H2,1-3H3,(H,20,21,26)
InChIKeyIPDKAYJYLAASMH-UHFFFAOYSA-N
MW393.49 g/mol
LogP1.37
Rot. Bonds3

About N-(5-tert-butyl-1,2-oxazol-3-yl)-4-(2-morpholin-4-ylacetyl)-1,4-diazepane-1-carboxamide

N-(5-tert-butyl-1,2-oxazol-3-yl)-4-(2-morpholin-4-ylacetyl)-1,4-diazepane-1-carboxamide (PubChem CID 54586804) has the molecular formula C19H31N5O4 and a molecular weight of 393.49 g/mol. Its IUPAC name is N-(5-tert-butyl-1,2-oxazol-3-yl)-4-(2-morpholin-4-ylacetyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-(5-tert-butyl-1,2-oxazol-3-yl)-4-(2-morpholin-4-ylacetyl)-1,4-diazepane-1-carboxamide
PubChem CID54586804
Molecular FormulaC19H31N5O4
Molecular Weight393.49 g/mol
Exact Mass393.24
IUPAC NameN-(5-tert-butyl-1,2-oxazol-3-yl)-4-(2-morpholin-4-ylacetyl)-1,4-diazepane-1-carboxamide
SMILESCC(C)(C)c1cc(NC(=O)N2CCCN(C(=O)CN3CCOCC3)CC2)no1
InChIInChI=1S/C19H31N5O4/c1-19(2,3)15-13-16(21-28-15)20-18(26)24-6-4-5-23(7-8-24)17(25)14-22-9-11-27-12-10-22/h13H,4-12,14H2,1-3H3,(H,20,21,26)
InChIKeyIPDKAYJYLAASMH-UHFFFAOYSA-N
XLogP1.37
TPSA91.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(5-tert-butyl-1,2-oxazol-3-yl)-4-(2-morpholin-4-ylacetyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of N-(5-tert-butyl-1,2-oxazol-3-yl)-4-(2-morpholin-4-ylacetyl)-1,4-diazepane-1-carboxamide (CID 54586804) is N-(5-tert-butyl-1,2-oxazol-3-yl)-4-(2-morpholin-4-ylacetyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-(5-tert-butyl-1,2-oxazol-3-yl)-4-(2-morpholin-4-ylacetyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-(5-tert-butyl-1,2-oxazol-3-yl)-4-(2-morpholin-4-ylacetyl)-1,4-diazepane-1-carboxamide is CC(C)(C)c1cc(NC(=O)N2CCCN(C(=O)CN3CCOCC3)CC2)no1.
What is the InChIKey of N-(5-tert-butyl-1,2-oxazol-3-yl)-4-(2-morpholin-4-ylacetyl)-1,4-diazepane-1-carboxamide?
The InChIKey is IPDKAYJYLAASMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5O4/c1-19(2,3)15-13-16(21-28-15)20-18(26)24-6-4-5-23(7-8-24)17(25)14-22-9-11-27-12-10-22/h13H,4-12,14H2,1-3H3,(H,20,21,26).
What are the key properties of N-(5-tert-butyl-1,2-oxazol-3-yl)-4-(2-morpholin-4-ylacetyl)-1,4-diazepane-1-carboxamide?
N-(5-tert-butyl-1,2-oxazol-3-yl)-4-(2-morpholin-4-ylacetyl)-1,4-diazepane-1-carboxamide has a molecular weight of 393.49 g/mol, XLogP of 1.37, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-tert-butyl-1,2-oxazol-3-yl)-4-(2-morpholin-4-ylacetyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 54586804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).