N-benzoyl-1-oxa-4,10-dithia-7-azacyclododecane-7-carboxamide

C16H22N2O3S2 — CID 86096997

IUPACN-benzoyl-1-oxa-4,10-dithia-7-azacyclododecane-7-carboxamide
SMILESO=C(NC(=O)N1CCSCCOCCSCC1)c1ccccc1
InChIInChI=1S/C16H22N2O3S2/c19-15(14-4-2-1-3-5-14)17-16(20)18-6-10-22-12-8-21-9-13-23-11-7-18/h1-5H,6-13H2,(H,17,19,20)
InChIKeyFZZMCXDENMMBCC-UHFFFAOYSA-N
MW354.50 g/mol
LogP2.34
Rot. Bonds1

About N-benzoyl-1-oxa-4,10-dithia-7-azacyclododecane-7-carboxamide

N-benzoyl-1-oxa-4,10-dithia-7-azacyclododecane-7-carboxamide (PubChem CID 86096997) has the molecular formula C16H22N2O3S2 and a molecular weight of 354.50 g/mol. Its IUPAC name is N-benzoyl-1-oxa-4,10-dithia-7-azacyclododecane-7-carboxamide.

Molecular Properties

Compound NameN-benzoyl-1-oxa-4,10-dithia-7-azacyclododecane-7-carboxamide
PubChem CID86096997
Molecular FormulaC16H22N2O3S2
Molecular Weight354.50 g/mol
Exact Mass354.11
IUPAC NameN-benzoyl-1-oxa-4,10-dithia-7-azacyclododecane-7-carboxamide
SMILESO=C(NC(=O)N1CCSCCOCCSCC1)c1ccccc1
InChIInChI=1S/C16H22N2O3S2/c19-15(14-4-2-1-3-5-14)17-16(20)18-6-10-22-12-8-21-9-13-23-11-7-18/h1-5H,6-13H2,(H,17,19,20)
InChIKeyFZZMCXDENMMBCC-UHFFFAOYSA-N
XLogP2.34
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-benzoyl-1-oxa-4,10-dithia-7-azacyclododecane-7-carboxamide?
The IUPAC name of N-benzoyl-1-oxa-4,10-dithia-7-azacyclododecane-7-carboxamide (CID 86096997) is N-benzoyl-1-oxa-4,10-dithia-7-azacyclododecane-7-carboxamide.
What is the SMILES notation for N-benzoyl-1-oxa-4,10-dithia-7-azacyclododecane-7-carboxamide?
The canonical SMILES for N-benzoyl-1-oxa-4,10-dithia-7-azacyclododecane-7-carboxamide is O=C(NC(=O)N1CCSCCOCCSCC1)c1ccccc1.
What is the InChIKey of N-benzoyl-1-oxa-4,10-dithia-7-azacyclododecane-7-carboxamide?
The InChIKey is FZZMCXDENMMBCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3S2/c19-15(14-4-2-1-3-5-14)17-16(20)18-6-10-22-12-8-21-9-13-23-11-7-18/h1-5H,6-13H2,(H,17,19,20).
What are the key properties of N-benzoyl-1-oxa-4,10-dithia-7-azacyclododecane-7-carboxamide?
N-benzoyl-1-oxa-4,10-dithia-7-azacyclododecane-7-carboxamide has a molecular weight of 354.50 g/mol, XLogP of 2.34, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzoyl-1-oxa-4,10-dithia-7-azacyclododecane-7-carboxamide is sourced from PubChem (CID 86096997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).