N-(1,3-benzoxazol-5-yl)-4-(thiazepan-2-yl)benzamide

C19H19N3O2S — CID 144621535

IUPACN-(1,3-benzoxazol-5-yl)-4-(thiazepan-2-yl)benzamide
SMILESO=C(Nc1ccc2ocnc2c1)c1ccc(N2CCCCCS2)cc1
InChIInChI=1S/C19H19N3O2S/c23-19(21-15-6-9-18-17(12-15)20-13-24-18)14-4-7-16(8-5-14)22-10-2-1-3-11-25-22/h4-9,12-13H,1-3,10-11H2,(H,21,23)
InChIKeyGPAFTIAUTZOBQS-UHFFFAOYSA-N
MW353.45 g/mol
LogP4.72
Rot. Bonds3

About N-(1,3-benzoxazol-5-yl)-4-(thiazepan-2-yl)benzamide

N-(1,3-benzoxazol-5-yl)-4-(thiazepan-2-yl)benzamide (PubChem CID 144621535) has the molecular formula C19H19N3O2S and a molecular weight of 353.45 g/mol. Its IUPAC name is N-(1,3-benzoxazol-5-yl)-4-(thiazepan-2-yl)benzamide.

Molecular Properties

Compound NameN-(1,3-benzoxazol-5-yl)-4-(thiazepan-2-yl)benzamide
PubChem CID144621535
Molecular FormulaC19H19N3O2S
Molecular Weight353.45 g/mol
Exact Mass353.12
IUPAC NameN-(1,3-benzoxazol-5-yl)-4-(thiazepan-2-yl)benzamide
SMILESO=C(Nc1ccc2ocnc2c1)c1ccc(N2CCCCCS2)cc1
InChIInChI=1S/C19H19N3O2S/c23-19(21-15-6-9-18-17(12-15)20-13-24-18)14-4-7-16(8-5-14)22-10-2-1-3-11-25-22/h4-9,12-13H,1-3,10-11H2,(H,21,23)
InChIKeyGPAFTIAUTZOBQS-UHFFFAOYSA-N
XLogP4.72
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(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)-4-(1,3,4-oxathiazinan-4-yl)benzamide;methoxyethane
CID 144621965
N-(1,3-benzoxazol-5-yl)pyridine-4-carboxamide
CID 110728684
N-(1,3-benzodioxol-5-yl)-1,3-benzoxazole-5-carboxamide
CID 110388239
N-[(E)-but-2-en-2-yl]propan-1-imine;ethane;N-quinolin-7-yl-4-(thiazinan-2-yl)benzamide
CID 144621888
N-[4-chloro-3-(4-methoxy-2-pyridinyl)phenyl]-4-(thiazepan-2-yl)benzamide;propane
CID 144621649
N-(4-fluorophenyl)-1,3-benzoxazole-5-carboxamide
CID 110388187
N-(4-anilinophenyl)-1,3-benzoxazole-5-carboxamide
CID 108795166
N-(3-chloro-4-fluorophenyl)-1,3-benzoxazole-5-carboxamide
CID 110388195
2-(2-methylphenyl)pyridine;N-(4-methyl-3-quinolin-2-ylphenyl)-4-(thiazepan-2-yl)benzamide;propane
CID 144621648
chloroethane;N-(4-chloro-3-thieno[3,2-c]pyridin-4-ylphenyl)-4-(thiazepan-2-yl)benzamide;pentane
CID 144621089

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzoxazol-5-yl)-4-(thiazepan-2-yl)benzamide?
The IUPAC name of N-(1,3-benzoxazol-5-yl)-4-(thiazepan-2-yl)benzamide (CID 144621535) is N-(1,3-benzoxazol-5-yl)-4-(thiazepan-2-yl)benzamide.
What is the SMILES notation for N-(1,3-benzoxazol-5-yl)-4-(thiazepan-2-yl)benzamide?
The canonical SMILES for N-(1,3-benzoxazol-5-yl)-4-(thiazepan-2-yl)benzamide is O=C(Nc1ccc2ocnc2c1)c1ccc(N2CCCCCS2)cc1.
What is the InChIKey of N-(1,3-benzoxazol-5-yl)-4-(thiazepan-2-yl)benzamide?
The InChIKey is GPAFTIAUTZOBQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2S/c23-19(21-15-6-9-18-17(12-15)20-13-24-18)14-4-7-16(8-5-14)22-10-2-1-3-11-25-22/h4-9,12-13H,1-3,10-11H2,(H,21,23).
What are the key properties of N-(1,3-benzoxazol-5-yl)-4-(thiazepan-2-yl)benzamide?
N-(1,3-benzoxazol-5-yl)-4-(thiazepan-2-yl)benzamide has a molecular weight of 353.45 g/mol, XLogP of 4.72, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzoxazol-5-yl)-4-(thiazepan-2-yl)benzamide is sourced from PubChem (CID 144621535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).