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

C18H24N2O4S — CID 20954974

IUPACN-[3-(3-propan-2-yloxypropylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide
SMILESCC(C)OCCCNC(=O)c1cccc(NC(=O)C2=CSCCO2)c1
InChIInChI=1S/C18H24N2O4S/c1-13(2)23-8-4-7-19-17(21)14-5-3-6-15(11-14)20-18(22)16-12-25-10-9-24-16/h3,5-6,11-13H,4,7-10H2,1-2H3,(H,19,21)(H,20,22)
InChIKeyNJGZMEWZKYVTIW-UHFFFAOYSA-N
MW364.47 g/mol
LogP2.77
Rot. Bonds8

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

N-[3-(3-propan-2-yloxypropylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide (PubChem CID 20954974) has the molecular formula C18H24N2O4S and a molecular weight of 364.47 g/mol. Its IUPAC name is N-[3-(3-propan-2-yloxypropylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide.

Molecular Properties

Compound NameN-[3-(3-propan-2-yloxypropylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide
PubChem CID20954974
Molecular FormulaC18H24N2O4S
Molecular Weight364.47 g/mol
Exact Mass364.15
IUPAC NameN-[3-(3-propan-2-yloxypropylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide
SMILESCC(C)OCCCNC(=O)c1cccc(NC(=O)C2=CSCCO2)c1
InChIInChI=1S/C18H24N2O4S/c1-13(2)23-8-4-7-19-17(21)14-5-3-6-15(11-14)20-18(22)16-12-25-10-9-24-16/h3,5-6,11-13H,4,7-10H2,1-2H3,(H,19,21)(H,20,22)
InChIKeyNJGZMEWZKYVTIW-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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Related Compounds

3-(carbamoylamino)-N-(3-propan-2-yloxypropyl)benzamide
CID 29209849
3-(propanoylamino)-N-(3-propan-2-yloxypropyl)benzamide
CID 17309759
N-[3-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide
CID 20954955
N-[3-[2-(5-methoxy-1H-indol-3-yl)ethylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide
CID 20954981
N-(3-propan-2-yloxypropyl)naphthalene-2-carboxamide
CID 110485660
N-(3-methoxypropyl)-3-(propan-2-ylcarbamoylamino)benzamide
CID 46437560
N-(3-ethoxypropyl)-3-[[3-(propan-2-ylcarbamoylamino)benzoyl]amino]benzamide
CID 55968925
3-acetamido-N-[3-(2-methylpropoxy)propyl]benzamide
CID 51278231
3-fluoro-N-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]benzamide
CID 78785991
N-[4-[(4-ethylphenyl)methylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide
CID 20954918
(3R)-N-phenyl-3-[3-(3-propan-2-yloxypropylcarbamoyl)phenyl]piperidine-1-carboxamide
CID 92872832
3-iodo-N-[3-(3-methoxypropylcarbamoyl)phenyl]-4-methylbenzamide
CID 26160147

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-propan-2-yloxypropylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide?
The IUPAC name of N-[3-(3-propan-2-yloxypropylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide (CID 20954974) is N-[3-(3-propan-2-yloxypropylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide.
What is the SMILES notation for N-[3-(3-propan-2-yloxypropylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide?
The canonical SMILES for N-[3-(3-propan-2-yloxypropylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide is CC(C)OCCCNC(=O)c1cccc(NC(=O)C2=CSCCO2)c1.
What is the InChIKey of N-[3-(3-propan-2-yloxypropylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide?
The InChIKey is NJGZMEWZKYVTIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O4S/c1-13(2)23-8-4-7-19-17(21)14-5-3-6-15(11-14)20-18(22)16-12-25-10-9-24-16/h3,5-6,11-13H,4,7-10H2,1-2H3,(H,19,21)(H,20,22).
What are the key properties of N-[3-(3-propan-2-yloxypropylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide?
N-[3-(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-[3-(3-propan-2-yloxypropylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide is sourced from PubChem (CID 20954974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).