N-(1,3-benzoxazol-5-yl)-4-(1,3,4-oxathiazinan-4-yl)benzamide;methoxyethane

C20H23N3O4S — CID 144621965

IUPACN-(1,3-benzoxazol-5-yl)-4-(1,3,4-oxathiazinan-4-yl)benzamide;methoxyethane
SMILESCCOC.O=C(Nc1ccc2ocnc2c1)c1ccc(N2CCOCS2)cc1
InChIInChI=1S/C17H15N3O3S.C3H8O/c21-17(19-13-3-6-16-15(9-13)18-10-23-16)12-1-4-14(5-2-12)20-7-8-22-11-24-20;1-3-4-2/h1-6,9-10H,7-8,11H2,(H,19,21);3H2,1-2H3
InChIKeyODPZTJMMDCYTLV-UHFFFAOYSA-N
MW401.49 g/mol
LogP4.18
Rot. Bonds4

About N-(1,3-benzoxazol-5-yl)-4-(1,3,4-oxathiazinan-4-yl)benzamide;methoxyethane

N-(1,3-benzoxazol-5-yl)-4-(1,3,4-oxathiazinan-4-yl)benzamide;methoxyethane (PubChem CID 144621965) has the molecular formula C20H23N3O4S and a molecular weight of 401.49 g/mol. Its IUPAC name is N-(1,3-benzoxazol-5-yl)-4-(1,3,4-oxathiazinan-4-yl)benzamide;methoxyethane.

Molecular Properties

Compound NameN-(1,3-benzoxazol-5-yl)-4-(1,3,4-oxathiazinan-4-yl)benzamide;methoxyethane
PubChem CID144621965
Molecular FormulaC20H23N3O4S
Molecular Weight401.49 g/mol
Exact Mass401.14
IUPAC NameN-(1,3-benzoxazol-5-yl)-4-(1,3,4-oxathiazinan-4-yl)benzamide;methoxyethane
SMILESCCOC.O=C(Nc1ccc2ocnc2c1)c1ccc(N2CCOCS2)cc1
InChIInChI=1S/C17H15N3O3S.C3H8O/c21-17(19-13-3-6-16-15(9-13)18-10-23-16)12-1-4-14(5-2-12)20-7-8-22-11-24-20;1-3-4-2/h1-6,9-10H,7-8,11H2,(H,19,21);3H2,1-2H3
InChIKeyODPZTJMMDCYTLV-UHFFFAOYSA-N
XLogP4.18
TPSA76.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzoxazol-5-yl)-4-(thiazepan-2-yl)benzamide
CID 144621535
N-(1,3-benzoxazol-5-yl)-4-(thiazinan-2-yl)benzamide;butane;but-1-ene
CID 144621300
N-(1,3-benzoxazol-5-yl)-4-(thiazepan-2-yl)benzamide;butane;(4Z)-3-methylidenehexa-1,4-diene
CID 144621534
N-(1,3-benzoxazol-5-yl)pyridine-4-carboxamide
CID 110728684
N-(3-methoxyphenyl)-1,3-benzoxazole-5-carboxamide
CID 110388202
N-(1,3-benzodioxol-5-yl)-1,3-benzoxazole-5-carboxamide
CID 110388239
N-(4-fluorophenyl)-1,3-benzoxazole-5-carboxamide
CID 110388187
N-[3-[(3-chlorobenzoyl)amino]-4-methylphenyl]-2-fluoro-4-(1,3,4-oxathiazinan-4-yl)benzamide;(E)-2-chlorobut-2-ene;methoxyethane
CID 144621851
N-[4-(4-methylpiperidin-1-yl)phenyl]-1,3-benzoxazole-6-carboxamide
CID 110862309
4-ethoxy-3-methyl-N-(4-morpholin-4-ylphenyl)benzamide
CID 100524767
N-(1,3-benzoxazol-6-yl)-4-(methylamino)benzamide
CID 115161080
N-(1,3-benzoxazol-5-yl)-2-methylbenzamide
CID 110728649

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzoxazol-5-yl)-4-(1,3,4-oxathiazinan-4-yl)benzamide;methoxyethane?
The IUPAC name of N-(1,3-benzoxazol-5-yl)-4-(1,3,4-oxathiazinan-4-yl)benzamide;methoxyethane (CID 144621965) is N-(1,3-benzoxazol-5-yl)-4-(1,3,4-oxathiazinan-4-yl)benzamide;methoxyethane.
What is the SMILES notation for N-(1,3-benzoxazol-5-yl)-4-(1,3,4-oxathiazinan-4-yl)benzamide;methoxyethane?
The canonical SMILES for N-(1,3-benzoxazol-5-yl)-4-(1,3,4-oxathiazinan-4-yl)benzamide;methoxyethane is CCOC.O=C(Nc1ccc2ocnc2c1)c1ccc(N2CCOCS2)cc1.
What is the InChIKey of N-(1,3-benzoxazol-5-yl)-4-(1,3,4-oxathiazinan-4-yl)benzamide;methoxyethane?
The InChIKey is ODPZTJMMDCYTLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3S.C3H8O/c21-17(19-13-3-6-16-15(9-13)18-10-23-16)12-1-4-14(5-2-12)20-7-8-22-11-24-20;1-3-4-2/h1-6,9-10H,7-8,11H2,(H,19,21);3H2,1-2H3.
What are the key properties of N-(1,3-benzoxazol-5-yl)-4-(1,3,4-oxathiazinan-4-yl)benzamide;methoxyethane?
N-(1,3-benzoxazol-5-yl)-4-(1,3,4-oxathiazinan-4-yl)benzamide;methoxyethane has a molecular weight of 401.49 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzoxazol-5-yl)-4-(1,3,4-oxathiazinan-4-yl)benzamide;methoxyethane is sourced from PubChem (CID 144621965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).