N-(2-ethylpiperidine-1-carbothioyl)-4-fluoro-3-morpholin-4-ylsulfonylbenzamide

C19H26FN3O4S2 — CID 3919415

IUPACN-(2-ethylpiperidine-1-carbothioyl)-4-fluoro-3-morpholin-4-ylsulfonylbenzamide
SMILESCCC1CCCCN1C(=S)NC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C19H26FN3O4S2/c1-2-15-5-3-4-8-23(15)19(28)21-18(24)14-6-7-16(20)17(13-14)29(25,26)22-9-11-27-12-10-22/h6-7,13,15H,2-5,8-12H2,1H3,(H,21,24,28)
InChIKeyBSKCUAAMJGNGAS-UHFFFAOYSA-N
MW443.57 g/mol
LogP2.13
Rot. Bonds4

About N-(2-ethylpiperidine-1-carbothioyl)-4-fluoro-3-morpholin-4-ylsulfonylbenzamide

N-(2-ethylpiperidine-1-carbothioyl)-4-fluoro-3-morpholin-4-ylsulfonylbenzamide (PubChem CID 3919415) has the molecular formula C19H26FN3O4S2 and a molecular weight of 443.57 g/mol. Its IUPAC name is N-(2-ethylpiperidine-1-carbothioyl)-4-fluoro-3-morpholin-4-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-(2-ethylpiperidine-1-carbothioyl)-4-fluoro-3-morpholin-4-ylsulfonylbenzamide
PubChem CID3919415
Molecular FormulaC19H26FN3O4S2
Molecular Weight443.57 g/mol
Exact Mass443.13
IUPAC NameN-(2-ethylpiperidine-1-carbothioyl)-4-fluoro-3-morpholin-4-ylsulfonylbenzamide
SMILESCCC1CCCCN1C(=S)NC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C19H26FN3O4S2/c1-2-15-5-3-4-8-23(15)19(28)21-18(24)14-6-7-16(20)17(13-14)29(25,26)22-9-11-27-12-10-22/h6-7,13,15H,2-5,8-12H2,1H3,(H,21,24,28)
InChIKeyBSKCUAAMJGNGAS-UHFFFAOYSA-N
XLogP2.13
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-(2-ethylpiperidine-1-carbothioyl)-4-fluoro-3-morpholin-4-ylsulfonylbenzamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(2-ethylpiperidine-1-carbothioyl)-4-fluoro-3-morpholin-4-ylsulfonylbenzamide?
The IUPAC name of N-(2-ethylpiperidine-1-carbothioyl)-4-fluoro-3-morpholin-4-ylsulfonylbenzamide (CID 3919415) is N-(2-ethylpiperidine-1-carbothioyl)-4-fluoro-3-morpholin-4-ylsulfonylbenzamide.
What is the SMILES notation for N-(2-ethylpiperidine-1-carbothioyl)-4-fluoro-3-morpholin-4-ylsulfonylbenzamide?
The canonical SMILES for N-(2-ethylpiperidine-1-carbothioyl)-4-fluoro-3-morpholin-4-ylsulfonylbenzamide is CCC1CCCCN1C(=S)NC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of N-(2-ethylpiperidine-1-carbothioyl)-4-fluoro-3-morpholin-4-ylsulfonylbenzamide?
The InChIKey is BSKCUAAMJGNGAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26FN3O4S2/c1-2-15-5-3-4-8-23(15)19(28)21-18(24)14-6-7-16(20)17(13-14)29(25,26)22-9-11-27-12-10-22/h6-7,13,15H,2-5,8-12H2,1H3,(H,21,24,28).
What are the key properties of N-(2-ethylpiperidine-1-carbothioyl)-4-fluoro-3-morpholin-4-ylsulfonylbenzamide?
N-(2-ethylpiperidine-1-carbothioyl)-4-fluoro-3-morpholin-4-ylsulfonylbenzamide has a molecular weight of 443.57 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylpiperidine-1-carbothioyl)-4-fluoro-3-morpholin-4-ylsulfonylbenzamide is sourced from PubChem (CID 3919415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).