N-tert-butyl-4-oxo-8-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecane-1-carboxamide

C19H33N5O3 — CID 110200370

IUPACN-tert-butyl-4-oxo-8-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecane-1-carboxamide
SMILESCC(C)c1noc(C2CCCN(C(=O)NC(C)(C)C)CCC(=O)NCC2)n1
InChIInChI=1S/C19H33N5O3/c1-13(2)16-21-17(27-23-16)14-7-6-11-24(18(26)22-19(3,4)5)12-9-15(25)20-10-8-14/h13-14H,6-12H2,1-5H3,(H,20,25)(H,22,26)
InChIKeyNCAKLXBFVCXCLQ-UHFFFAOYSA-N
MW379.51 g/mol
LogP2.78
Rot. Bonds2

About N-tert-butyl-4-oxo-8-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecane-1-carboxamide

N-tert-butyl-4-oxo-8-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecane-1-carboxamide (PubChem CID 110200370) has the molecular formula C19H33N5O3 and a molecular weight of 379.51 g/mol. Its IUPAC name is N-tert-butyl-4-oxo-8-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecane-1-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-4-oxo-8-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecane-1-carboxamide
PubChem CID110200370
Molecular FormulaC19H33N5O3
Molecular Weight379.51 g/mol
Exact Mass379.26
IUPAC NameN-tert-butyl-4-oxo-8-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecane-1-carboxamide
SMILESCC(C)c1noc(C2CCCN(C(=O)NC(C)(C)C)CCC(=O)NCC2)n1
InChIInChI=1S/C19H33N5O3/c1-13(2)16-21-17(27-23-16)14-7-6-11-24(18(26)22-19(3,4)5)12-9-15(25)20-10-8-14/h13-14H,6-12H2,1-5H3,(H,20,25)(H,22,26)
InChIKeyNCAKLXBFVCXCLQ-UHFFFAOYSA-N
XLogP2.78
TPSA100.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-oxo-8-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecane-1-carboxamide?
The IUPAC name of N-tert-butyl-4-oxo-8-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecane-1-carboxamide (CID 110200370) is N-tert-butyl-4-oxo-8-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecane-1-carboxamide.
What is the SMILES notation for N-tert-butyl-4-oxo-8-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecane-1-carboxamide?
The canonical SMILES for N-tert-butyl-4-oxo-8-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecane-1-carboxamide is CC(C)c1noc(C2CCCN(C(=O)NC(C)(C)C)CCC(=O)NCC2)n1.
What is the InChIKey of N-tert-butyl-4-oxo-8-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecane-1-carboxamide?
The InChIKey is NCAKLXBFVCXCLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N5O3/c1-13(2)16-21-17(27-23-16)14-7-6-11-24(18(26)22-19(3,4)5)12-9-15(25)20-10-8-14/h13-14H,6-12H2,1-5H3,(H,20,25)(H,22,26).
What are the key properties of N-tert-butyl-4-oxo-8-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecane-1-carboxamide?
N-tert-butyl-4-oxo-8-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecane-1-carboxamide has a molecular weight of 379.51 g/mol, XLogP of 2.78, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-oxo-8-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecane-1-carboxamide is sourced from PubChem (CID 110200370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).