N-(1,3-benzothiazol-2-yl)-N-(4-ethylphenyl)-1,4-dithiane-2-carboxamide

C20H20N2OS3 — CID 112760795

IUPACN-(1,3-benzothiazol-2-yl)-N-(4-ethylphenyl)-1,4-dithiane-2-carboxamide
SMILESCCc1ccc(N(C(=O)C2CSCCS2)c2nc3ccccc3s2)cc1
InChIInChI=1S/C20H20N2OS3/c1-2-14-7-9-15(10-8-14)22(19(23)18-13-24-11-12-25-18)20-21-16-5-3-4-6-17(16)26-20/h3-10,18H,2,11-13H2,1H3
InChIKeyFZZDPQVLYITVFZ-UHFFFAOYSA-N
MW400.59 g/mol
LogP5.37
Rot. Bonds4

About N-(1,3-benzothiazol-2-yl)-N-(4-ethylphenyl)-1,4-dithiane-2-carboxamide

N-(1,3-benzothiazol-2-yl)-N-(4-ethylphenyl)-1,4-dithiane-2-carboxamide (PubChem CID 112760795) has the molecular formula C20H20N2OS3 and a molecular weight of 400.59 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-N-(4-ethylphenyl)-1,4-dithiane-2-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-N-(4-ethylphenyl)-1,4-dithiane-2-carboxamide
PubChem CID112760795
Molecular FormulaC20H20N2OS3
Molecular Weight400.59 g/mol
Exact Mass400.07
IUPAC NameN-(1,3-benzothiazol-2-yl)-N-(4-ethylphenyl)-1,4-dithiane-2-carboxamide
SMILESCCc1ccc(N(C(=O)C2CSCCS2)c2nc3ccccc3s2)cc1
InChIInChI=1S/C20H20N2OS3/c1-2-14-7-9-15(10-8-14)22(19(23)18-13-24-11-12-25-18)20-21-16-5-3-4-6-17(16)26-20/h3-10,18H,2,11-13H2,1H3
InChIKeyFZZDPQVLYITVFZ-UHFFFAOYSA-N
XLogP5.37
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.59
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzothiazol-2-yl)-N-[(4-fluorophenyl)methyl]-1,4-dithiane-2-carboxamide
CID 86875187
N-(1,3-benzothiazol-2-yl)-N-(4-ethylphenyl)-1-methylsulfonylpiperidine-4-carboxamide
CID 24603331
N-(1,3-benzothiazol-2-yl)-N-(4-ethylphenyl)-1-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide
CID 112830366
N-(1,3-benzothiazol-2-yl)-N-(4-ethylphenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 55333887
N-(1,3-benzothiazol-2-yl)-4-chloro-N-(4-ethylphenyl)benzamide
CID 2345159
N-(1,3-benzothiazol-2-yl)-N-(4-ethylphenyl)-6-methylpyridine-3-carboxamide
CID 18276310
(E)-N-(1,3-benzothiazol-2-yl)-N-(4-ethylphenyl)-3-phenylprop-2-enamide
CID 7947698
N-(1,3-benzothiazol-2-yl)-2-(3-ethyl-2,4-dioxoquinazolin-1-yl)-N-(4-ethylphenyl)acetamide
CID 24509156
N-(1,3-benzothiazol-2-yl)-N-(4-ethoxyphenyl)oxolane-2-carboxamide
CID 75981701
1-acetyl-N-(1,3-benzothiazol-2-yl)-N-phenylpiperidine-4-carboxamide
CID 9166952
N-[3-[N-(1,3-benzothiazol-2-yl)-4-ethylanilino]-3-oxopropyl]-2,4-difluorobenzamide
CID 24657044
(3S)-N-(1,3-benzothiazol-2-yl)-N-(4-ethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 41214666

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-N-(4-ethylphenyl)-1,4-dithiane-2-carboxamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-N-(4-ethylphenyl)-1,4-dithiane-2-carboxamide (CID 112760795) is N-(1,3-benzothiazol-2-yl)-N-(4-ethylphenyl)-1,4-dithiane-2-carboxamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-N-(4-ethylphenyl)-1,4-dithiane-2-carboxamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-N-(4-ethylphenyl)-1,4-dithiane-2-carboxamide is CCc1ccc(N(C(=O)C2CSCCS2)c2nc3ccccc3s2)cc1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-N-(4-ethylphenyl)-1,4-dithiane-2-carboxamide?
The InChIKey is FZZDPQVLYITVFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2OS3/c1-2-14-7-9-15(10-8-14)22(19(23)18-13-24-11-12-25-18)20-21-16-5-3-4-6-17(16)26-20/h3-10,18H,2,11-13H2,1H3.
What are the key properties of N-(1,3-benzothiazol-2-yl)-N-(4-ethylphenyl)-1,4-dithiane-2-carboxamide?
N-(1,3-benzothiazol-2-yl)-N-(4-ethylphenyl)-1,4-dithiane-2-carboxamide has a molecular weight of 400.59 g/mol, XLogP of 5.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-N-(4-ethylphenyl)-1,4-dithiane-2-carboxamide is sourced from PubChem (CID 112760795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).