N-[2-(3-propan-2-yloxypropylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide

C18H24N2O4S — CID 20955045

IUPACN-[2-(3-propan-2-yloxypropylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide
SMILESCC(C)OCCCNC(=O)c1ccccc1NC(=O)C1=CSCCO1
InChIInChI=1S/C18H24N2O4S/c1-13(2)23-9-5-8-19-17(21)14-6-3-4-7-15(14)20-18(22)16-12-25-11-10-24-16/h3-4,6-7,12-13H,5,8-11H2,1-2H3,(H,19,21)(H,20,22)
InChIKeyPJZLJNNMRKSSIU-UHFFFAOYSA-N
MW364.47 g/mol
LogP2.77
Rot. Bonds8

About N-[2-(3-propan-2-yloxypropylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide

N-[2-(3-propan-2-yloxypropylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide (PubChem CID 20955045) has the molecular formula C18H24N2O4S and a molecular weight of 364.47 g/mol. Its IUPAC name is N-[2-(3-propan-2-yloxypropylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide.

Molecular Properties

Compound NameN-[2-(3-propan-2-yloxypropylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide
PubChem CID20955045
Molecular FormulaC18H24N2O4S
Molecular Weight364.47 g/mol
Exact Mass364.15
IUPAC NameN-[2-(3-propan-2-yloxypropylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide
SMILESCC(C)OCCCNC(=O)c1ccccc1NC(=O)C1=CSCCO1
InChIInChI=1S/C18H24N2O4S/c1-13(2)23-9-5-8-19-17(21)14-6-3-4-7-15(14)20-18(22)16-12-25-11-10-24-16/h3-4,6-7,12-13H,5,8-11H2,1-2H3,(H,19,21)(H,20,22)
InChIKeyPJZLJNNMRKSSIU-UHFFFAOYSA-N
XLogP2.77
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-propan-2-yloxypropylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide?
The IUPAC name of N-[2-(3-propan-2-yloxypropylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide (CID 20955045) is N-[2-(3-propan-2-yloxypropylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide.
What is the SMILES notation for N-[2-(3-propan-2-yloxypropylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide?
The canonical SMILES for N-[2-(3-propan-2-yloxypropylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide is CC(C)OCCCNC(=O)c1ccccc1NC(=O)C1=CSCCO1.
What is the InChIKey of N-[2-(3-propan-2-yloxypropylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide?
The InChIKey is PJZLJNNMRKSSIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O4S/c1-13(2)23-9-5-8-19-17(21)14-6-3-4-7-15(14)20-18(22)16-12-25-11-10-24-16/h3-4,6-7,12-13H,5,8-11H2,1-2H3,(H,19,21)(H,20,22).
What are the key properties of N-[2-(3-propan-2-yloxypropylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide?
N-[2-(3-propan-2-yloxypropylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide has a molecular weight of 364.47 g/mol, XLogP of 2.77, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-propan-2-yloxypropylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide is sourced from PubChem (CID 20955045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).