N-(1,3-benzothiazol-2-yl)-N-[(4-fluorophenyl)methyl]-1,4-dithiane-2-carboxamide

C19H17FN2OS3 — CID 86875187

IUPACN-(1,3-benzothiazol-2-yl)-N-[(4-fluorophenyl)methyl]-1,4-dithiane-2-carboxamide
SMILESO=C(C1CSCCS1)N(Cc1ccc(F)cc1)c1nc2ccccc2s1
InChIInChI=1S/C19H17FN2OS3/c20-14-7-5-13(6-8-14)11-22(18(23)17-12-24-9-10-25-17)19-21-15-3-1-2-4-16(15)26-19/h1-8,17H,9-12H2
InChIKeyDTFADIYJCRUSBF-UHFFFAOYSA-N
MW404.56 g/mol
LogP4.82
Rot. Bonds4

About N-(1,3-benzothiazol-2-yl)-N-[(4-fluorophenyl)methyl]-1,4-dithiane-2-carboxamide

N-(1,3-benzothiazol-2-yl)-N-[(4-fluorophenyl)methyl]-1,4-dithiane-2-carboxamide (PubChem CID 86875187) has the molecular formula C19H17FN2OS3 and a molecular weight of 404.56 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-N-[(4-fluorophenyl)methyl]-1,4-dithiane-2-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-N-[(4-fluorophenyl)methyl]-1,4-dithiane-2-carboxamide
PubChem CID86875187
Molecular FormulaC19H17FN2OS3
Molecular Weight404.56 g/mol
Exact Mass404.05
IUPAC NameN-(1,3-benzothiazol-2-yl)-N-[(4-fluorophenyl)methyl]-1,4-dithiane-2-carboxamide
SMILESO=C(C1CSCCS1)N(Cc1ccc(F)cc1)c1nc2ccccc2s1
InChIInChI=1S/C19H17FN2OS3/c20-14-7-5-13(6-8-14)11-22(18(23)17-12-24-9-10-25-17)19-21-15-3-1-2-4-16(15)26-19/h1-8,17H,9-12H2
InChIKeyDTFADIYJCRUSBF-UHFFFAOYSA-N
XLogP4.82
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.56
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N-(1,3-benzothiazol-2-yl)-N-[(4-fluorophenyl)methyl]-1,4-dithiane-2-carboxamide 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-benzothiazol-2-yl)-N-(4-ethylphenyl)-1,4-dithiane-2-carboxamide
CID 112760795
N-(1,3-benzothiazol-2-yl)-N-[(4-fluorophenyl)methyl]-2-phenoxyacetamide
CID 163718990
N-(1,3-benzothiazol-2-yl)-N-ethyl-2-(4-fluorophenyl)acetamide
CID 30797489
N-(1,3-benzothiazol-2-yl)-N-benzyl-3-fluorobenzamide
CID 8670777
N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(4-fluorophenyl)acetamide
CID 8670579
N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-fluorobenzamide;hydrochloride
CID 44922628
N-(1,3-benzothiazol-2-yl)-4-fluoro-N-(2-pyrrolidin-1-ium-1-ylethyl)benzamide
CID 7436713
N-benzyl-N-(6-chloro-1,3-benzothiazol-2-yl)-4-fluorobenzamide
CID 41110353
N-(1,3-benzothiazol-2-yl)-4-fluoro-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 6487734
N-benzyl-N-(6-ethyl-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 16827985
N-(1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanyl-N-(pyridin-3-ylmethyl)propanamide
CID 41117654
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-4-ylmethyl)benzamide
CID 162380230

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-N-[(4-fluorophenyl)methyl]-1,4-dithiane-2-carboxamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-N-[(4-fluorophenyl)methyl]-1,4-dithiane-2-carboxamide (CID 86875187) is N-(1,3-benzothiazol-2-yl)-N-[(4-fluorophenyl)methyl]-1,4-dithiane-2-carboxamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-N-[(4-fluorophenyl)methyl]-1,4-dithiane-2-carboxamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-N-[(4-fluorophenyl)methyl]-1,4-dithiane-2-carboxamide is O=C(C1CSCCS1)N(Cc1ccc(F)cc1)c1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-N-[(4-fluorophenyl)methyl]-1,4-dithiane-2-carboxamide?
The InChIKey is DTFADIYJCRUSBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN2OS3/c20-14-7-5-13(6-8-14)11-22(18(23)17-12-24-9-10-25-17)19-21-15-3-1-2-4-16(15)26-19/h1-8,17H,9-12H2.
What are the key properties of N-(1,3-benzothiazol-2-yl)-N-[(4-fluorophenyl)methyl]-1,4-dithiane-2-carboxamide?
N-(1,3-benzothiazol-2-yl)-N-[(4-fluorophenyl)methyl]-1,4-dithiane-2-carboxamide has a molecular weight of 404.56 g/mol, XLogP of 4.82, 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-fluorophenyl)methyl]-1,4-dithiane-2-carboxamide is sourced from PubChem (CID 86875187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).