N-(2,7-dimethyl-3,4-dihydro-2H-thiochromen-4-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide

C18H21F3N2O2S — CID 171903995

IUPACN-(2,7-dimethyl-3,4-dihydro-2H-thiochromen-4-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide
SMILESCc1ccc2c(c1)SC(C)CC2NC(=O)C1CCC(C(F)(F)F)NC1=O
InChIInChI=1S/C18H21F3N2O2S/c1-9-3-4-11-13(8-10(2)26-14(11)7-9)22-16(24)12-5-6-15(18(19,20)21)23-17(12)25/h3-4,7,10,12-13,15H,5-6,8H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyIYGSURYURLAYFK-UHFFFAOYSA-N
MW386.44 g/mol
LogP3.49
Rot. Bonds2

About N-(2,7-dimethyl-3,4-dihydro-2H-thiochromen-4-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide

N-(2,7-dimethyl-3,4-dihydro-2H-thiochromen-4-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide (PubChem CID 171903995) has the molecular formula C18H21F3N2O2S and a molecular weight of 386.44 g/mol. Its IUPAC name is N-(2,7-dimethyl-3,4-dihydro-2H-thiochromen-4-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-(2,7-dimethyl-3,4-dihydro-2H-thiochromen-4-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide
PubChem CID171903995
Molecular FormulaC18H21F3N2O2S
Molecular Weight386.44 g/mol
Exact Mass386.13
IUPAC NameN-(2,7-dimethyl-3,4-dihydro-2H-thiochromen-4-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide
SMILESCc1ccc2c(c1)SC(C)CC2NC(=O)C1CCC(C(F)(F)F)NC1=O
InChIInChI=1S/C18H21F3N2O2S/c1-9-3-4-11-13(8-10(2)26-14(11)7-9)22-16(24)12-5-6-15(18(19,20)21)23-17(12)25/h3-4,7,10,12-13,15H,5-6,8H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyIYGSURYURLAYFK-UHFFFAOYSA-N
XLogP3.49
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.44
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze N-(2,7-dimethyl-3,4-dihydro-2H-thiochromen-4-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide 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-(2,7-dimethyl-3,4-dihydro-2H-thiochromen-4-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide?
The IUPAC name of N-(2,7-dimethyl-3,4-dihydro-2H-thiochromen-4-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide (CID 171903995) is N-(2,7-dimethyl-3,4-dihydro-2H-thiochromen-4-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide.
What is the SMILES notation for N-(2,7-dimethyl-3,4-dihydro-2H-thiochromen-4-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide?
The canonical SMILES for N-(2,7-dimethyl-3,4-dihydro-2H-thiochromen-4-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide is Cc1ccc2c(c1)SC(C)CC2NC(=O)C1CCC(C(F)(F)F)NC1=O.
What is the InChIKey of N-(2,7-dimethyl-3,4-dihydro-2H-thiochromen-4-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide?
The InChIKey is IYGSURYURLAYFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N2O2S/c1-9-3-4-11-13(8-10(2)26-14(11)7-9)22-16(24)12-5-6-15(18(19,20)21)23-17(12)25/h3-4,7,10,12-13,15H,5-6,8H2,1-2H3,(H,22,24)(H,23,25).
What are the key properties of N-(2,7-dimethyl-3,4-dihydro-2H-thiochromen-4-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide?
N-(2,7-dimethyl-3,4-dihydro-2H-thiochromen-4-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide has a molecular weight of 386.44 g/mol, XLogP of 3.49, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,7-dimethyl-3,4-dihydro-2H-thiochromen-4-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide is sourced from PubChem (CID 171903995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).