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

C21H35N5O3 — CID 110200371

IUPACN-cyclohexyl-4-oxo-8-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecane-1-carboxamide
SMILESCC(C)c1noc(C2CCCN(C(=O)NC3CCCCC3)CCC(=O)NCC2)n1
InChIInChI=1S/C21H35N5O3/c1-15(2)19-24-20(29-25-19)16-7-6-13-26(14-11-18(27)22-12-10-16)21(28)23-17-8-4-3-5-9-17/h15-17H,3-14H2,1-2H3,(H,22,27)(H,23,28)
InChIKeyXYZCBMXODNIYTO-UHFFFAOYSA-N
MW405.54 g/mol
LogP3.31
Rot. Bonds3

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

N-cyclohexyl-4-oxo-8-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecane-1-carboxamide (PubChem CID 110200371) has the molecular formula C21H35N5O3 and a molecular weight of 405.54 g/mol. Its IUPAC name is N-cyclohexyl-4-oxo-8-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecane-1-carboxamide.

Molecular Properties

Compound NameN-cyclohexyl-4-oxo-8-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecane-1-carboxamide
PubChem CID110200371
Molecular FormulaC21H35N5O3
Molecular Weight405.54 g/mol
Exact Mass405.27
IUPAC NameN-cyclohexyl-4-oxo-8-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecane-1-carboxamide
SMILESCC(C)c1noc(C2CCCN(C(=O)NC3CCCCC3)CCC(=O)NCC2)n1
InChIInChI=1S/C21H35N5O3/c1-15(2)19-24-20(29-25-19)16-7-6-13-26(14-11-18(27)22-12-10-16)21(28)23-17-8-4-3-5-9-17/h15-17H,3-14H2,1-2H3,(H,22,27)(H,23,28)
InChIKeyXYZCBMXODNIYTO-UHFFFAOYSA-N
XLogP3.31
TPSA100.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-4-oxo-8-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecane-1-carboxamide?
The IUPAC name of N-cyclohexyl-4-oxo-8-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecane-1-carboxamide (CID 110200371) is N-cyclohexyl-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-cyclohexyl-4-oxo-8-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecane-1-carboxamide?
The canonical SMILES for N-cyclohexyl-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)NC3CCCCC3)CCC(=O)NCC2)n1.
What is the InChIKey of N-cyclohexyl-4-oxo-8-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecane-1-carboxamide?
The InChIKey is XYZCBMXODNIYTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O3/c1-15(2)19-24-20(29-25-19)16-7-6-13-26(14-11-18(27)22-12-10-16)21(28)23-17-8-4-3-5-9-17/h15-17H,3-14H2,1-2H3,(H,22,27)(H,23,28).
What are the key properties of N-cyclohexyl-4-oxo-8-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecane-1-carboxamide?
N-cyclohexyl-4-oxo-8-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecane-1-carboxamide has a molecular weight of 405.54 g/mol, XLogP of 3.31, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-4-oxo-8-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecane-1-carboxamide is sourced from PubChem (CID 110200371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).