1-N-(5-tert-butyl-1,2-oxazol-3-yl)-4-N-(oxan-4-yl)-1,4-diazepane-1,4-dicarboxamide

C19H31N5O4 — CID 54583927

IUPAC1-N-(5-tert-butyl-1,2-oxazol-3-yl)-4-N-(oxan-4-yl)-1,4-diazepane-1,4-dicarboxamide
SMILESCC(C)(C)c1cc(NC(=O)N2CCCN(C(=O)NC3CCOCC3)CC2)no1
InChIInChI=1S/C19H31N5O4/c1-19(2,3)15-13-16(22-28-15)21-18(26)24-8-4-7-23(9-10-24)17(25)20-14-5-11-27-12-6-14/h13-14H,4-12H2,1-3H3,(H,20,25)(H,21,22,26)
InChIKeyXLLSDLDDTCEZDH-UHFFFAOYSA-N
MW393.49 g/mol
LogP2.40
Rot. Bonds2

About 1-N-(5-tert-butyl-1,2-oxazol-3-yl)-4-N-(oxan-4-yl)-1,4-diazepane-1,4-dicarboxamide

1-N-(5-tert-butyl-1,2-oxazol-3-yl)-4-N-(oxan-4-yl)-1,4-diazepane-1,4-dicarboxamide (PubChem CID 54583927) has the molecular formula C19H31N5O4 and a molecular weight of 393.49 g/mol. Its IUPAC name is 1-N-(5-tert-butyl-1,2-oxazol-3-yl)-4-N-(oxan-4-yl)-1,4-diazepane-1,4-dicarboxamide.

Molecular Properties

Compound Name1-N-(5-tert-butyl-1,2-oxazol-3-yl)-4-N-(oxan-4-yl)-1,4-diazepane-1,4-dicarboxamide
PubChem CID54583927
Molecular FormulaC19H31N5O4
Molecular Weight393.49 g/mol
Exact Mass393.24
IUPAC Name1-N-(5-tert-butyl-1,2-oxazol-3-yl)-4-N-(oxan-4-yl)-1,4-diazepane-1,4-dicarboxamide
SMILESCC(C)(C)c1cc(NC(=O)N2CCCN(C(=O)NC3CCOCC3)CC2)no1
InChIInChI=1S/C19H31N5O4/c1-19(2,3)15-13-16(22-28-15)21-18(26)24-8-4-7-23(9-10-24)17(25)20-14-5-11-27-12-6-14/h13-14H,4-12H2,1-3H3,(H,20,25)(H,21,22,26)
InChIKeyXLLSDLDDTCEZDH-UHFFFAOYSA-N
XLogP2.40
TPSA99.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-N-(5-tert-butyl-1,2-oxazol-3-yl)-4-N-(oxan-4-yl)-1,4-diazepane-1,4-dicarboxamide?
The IUPAC name of 1-N-(5-tert-butyl-1,2-oxazol-3-yl)-4-N-(oxan-4-yl)-1,4-diazepane-1,4-dicarboxamide (CID 54583927) is 1-N-(5-tert-butyl-1,2-oxazol-3-yl)-4-N-(oxan-4-yl)-1,4-diazepane-1,4-dicarboxamide.
What is the SMILES notation for 1-N-(5-tert-butyl-1,2-oxazol-3-yl)-4-N-(oxan-4-yl)-1,4-diazepane-1,4-dicarboxamide?
The canonical SMILES for 1-N-(5-tert-butyl-1,2-oxazol-3-yl)-4-N-(oxan-4-yl)-1,4-diazepane-1,4-dicarboxamide is CC(C)(C)c1cc(NC(=O)N2CCCN(C(=O)NC3CCOCC3)CC2)no1.
What is the InChIKey of 1-N-(5-tert-butyl-1,2-oxazol-3-yl)-4-N-(oxan-4-yl)-1,4-diazepane-1,4-dicarboxamide?
The InChIKey is XLLSDLDDTCEZDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5O4/c1-19(2,3)15-13-16(22-28-15)21-18(26)24-8-4-7-23(9-10-24)17(25)20-14-5-11-27-12-6-14/h13-14H,4-12H2,1-3H3,(H,20,25)(H,21,22,26).
What are the key properties of 1-N-(5-tert-butyl-1,2-oxazol-3-yl)-4-N-(oxan-4-yl)-1,4-diazepane-1,4-dicarboxamide?
1-N-(5-tert-butyl-1,2-oxazol-3-yl)-4-N-(oxan-4-yl)-1,4-diazepane-1,4-dicarboxamide has a molecular weight of 393.49 g/mol, XLogP of 2.40, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(5-tert-butyl-1,2-oxazol-3-yl)-4-N-(oxan-4-yl)-1,4-diazepane-1,4-dicarboxamide is sourced from PubChem (CID 54583927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).