N-(1,3-benzoxazol-5-yl)-4-(thiazinan-2-yl)benzamide;butane;but-1-ene

C26H35N3O2S — CID 144621300

IUPACN-(1,3-benzoxazol-5-yl)-4-(thiazinan-2-yl)benzamide;butane;but-1-ene
SMILESC=CCC.CCCC.O=C(Nc1ccc2ocnc2c1)c1ccc(N2CCCCS2)cc1
InChIInChI=1S/C18H17N3O2S.C4H10.C4H8/c22-18(20-14-5-8-17-16(11-14)19-12-23-17)13-3-6-15(7-4-13)21-9-1-2-10-24-21;2*1-3-4-2/h3-8,11-12H,1-2,9-10H2,(H,20,22);3-4H2,1-2H3;3H,1,4H2,2H3
InChIKeyMEBYRPSZLQOOBW-UHFFFAOYSA-N
MW453.65 g/mol
LogP7.72
Rot. Bonds5

About N-(1,3-benzoxazol-5-yl)-4-(thiazinan-2-yl)benzamide;butane;but-1-ene

N-(1,3-benzoxazol-5-yl)-4-(thiazinan-2-yl)benzamide;butane;but-1-ene (PubChem CID 144621300) has the molecular formula C26H35N3O2S and a molecular weight of 453.65 g/mol. Its IUPAC name is N-(1,3-benzoxazol-5-yl)-4-(thiazinan-2-yl)benzamide;butane;but-1-ene.

Molecular Properties

Compound NameN-(1,3-benzoxazol-5-yl)-4-(thiazinan-2-yl)benzamide;butane;but-1-ene
PubChem CID144621300
Molecular FormulaC26H35N3O2S
Molecular Weight453.65 g/mol
Exact Mass453.24
IUPAC NameN-(1,3-benzoxazol-5-yl)-4-(thiazinan-2-yl)benzamide;butane;but-1-ene
SMILESC=CCC.CCCC.O=C(Nc1ccc2ocnc2c1)c1ccc(N2CCCCS2)cc1
InChIInChI=1S/C18H17N3O2S.C4H10.C4H8/c22-18(20-14-5-8-17-16(11-14)19-12-23-17)13-3-6-15(7-4-13)21-9-1-2-10-24-21;2*1-3-4-2/h3-8,11-12H,1-2,9-10H2,(H,20,22);3-4H2,1-2H3;3H,1,4H2,2H3
InChIKeyMEBYRPSZLQOOBW-UHFFFAOYSA-N
XLogP7.72
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.65
LogP ≤ 57.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-(1,3-benzoxazol-5-yl)-4-(thiazinan-2-yl)benzamide;butane;but-1-ene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(1,3-benzoxazol-5-yl)-4-(thiazepan-2-yl)benzamide
CID 144621535
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-[(E)-but-2-en-2-yl]propan-1-imine;ethane;N-quinolin-7-yl-4-(thiazinan-2-yl)benzamide
CID 144621888
N-(1,3-benzoxazol-5-yl)pyridine-4-carboxamide
CID 110728684
N-[4-chloro-3-(4-methoxy-2-pyridinyl)phenyl]-4-(thiazepan-2-yl)benzamide;propane
CID 144621649
chloroethane;N-(4-chloro-3-thieno[3,2-c]pyridin-4-ylphenyl)-4-(thiazepan-2-yl)benzamide;pentane
CID 144621089
2-(2-methylphenyl)pyridine;N-(4-methyl-3-quinolin-2-ylphenyl)-4-(thiazepan-2-yl)benzamide;propane
CID 144621648
N-(1,3-benzodioxol-5-yl)-1,3-benzoxazole-5-carboxamide
CID 110388239
N-(4-fluorophenyl)-1,3-benzoxazole-5-carboxamide
CID 110388187
butane;N-(4-chloro-3-furo[3,2-c]pyridin-4-ylphenyl)-4-(1,2,6-thiadiazinan-2-yl)benzamide
CID 144621480
N-(1,3-benzoxazol-6-yl)-4-(methylamino)benzamide
CID 115161080

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzoxazol-5-yl)-4-(thiazinan-2-yl)benzamide;butane;but-1-ene?
The IUPAC name of N-(1,3-benzoxazol-5-yl)-4-(thiazinan-2-yl)benzamide;butane;but-1-ene (CID 144621300) is N-(1,3-benzoxazol-5-yl)-4-(thiazinan-2-yl)benzamide;butane;but-1-ene.
What is the SMILES notation for N-(1,3-benzoxazol-5-yl)-4-(thiazinan-2-yl)benzamide;butane;but-1-ene?
The canonical SMILES for N-(1,3-benzoxazol-5-yl)-4-(thiazinan-2-yl)benzamide;butane;but-1-ene is C=CCC.CCCC.O=C(Nc1ccc2ocnc2c1)c1ccc(N2CCCCS2)cc1.
What is the InChIKey of N-(1,3-benzoxazol-5-yl)-4-(thiazinan-2-yl)benzamide;butane;but-1-ene?
The InChIKey is MEBYRPSZLQOOBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2S.C4H10.C4H8/c22-18(20-14-5-8-17-16(11-14)19-12-23-17)13-3-6-15(7-4-13)21-9-1-2-10-24-21;2*1-3-4-2/h3-8,11-12H,1-2,9-10H2,(H,20,22);3-4H2,1-2H3;3H,1,4H2,2H3.
What are the key properties of N-(1,3-benzoxazol-5-yl)-4-(thiazinan-2-yl)benzamide;butane;but-1-ene?
N-(1,3-benzoxazol-5-yl)-4-(thiazinan-2-yl)benzamide;butane;but-1-ene has a molecular weight of 453.65 g/mol, XLogP of 7.72, 5 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-(thiazinan-2-yl)benzamide;butane;but-1-ene is sourced from PubChem (CID 144621300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).