N-(2-tert-butylsulfanylethyl)-1-[(2-chloro-6-fluorophenyl)methyl]piperidine-4-carboxamide

C19H28ClFN2OS — CID 53284596

IUPACN-(2-tert-butylsulfanylethyl)-1-[(2-chloro-6-fluorophenyl)methyl]piperidine-4-carboxamide
SMILESCC(C)(C)SCCNC(=O)C1CCN(Cc2c(F)cccc2Cl)CC1
InChIInChI=1S/C19H28ClFN2OS/c1-19(2,3)25-12-9-22-18(24)14-7-10-23(11-8-14)13-15-16(20)5-4-6-17(15)21/h4-6,14H,7-13H2,1-3H3,(H,22,24)
InChIKeyBSFXXUAYWIEZSR-UHFFFAOYSA-N
MW386.96 g/mol
LogP4.34
Rot. Bonds6

About N-(2-tert-butylsulfanylethyl)-1-[(2-chloro-6-fluorophenyl)methyl]piperidine-4-carboxamide

N-(2-tert-butylsulfanylethyl)-1-[(2-chloro-6-fluorophenyl)methyl]piperidine-4-carboxamide (PubChem CID 53284596) has the molecular formula C19H28ClFN2OS and a molecular weight of 386.96 g/mol. Its IUPAC name is N-(2-tert-butylsulfanylethyl)-1-[(2-chloro-6-fluorophenyl)methyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(2-tert-butylsulfanylethyl)-1-[(2-chloro-6-fluorophenyl)methyl]piperidine-4-carboxamide
PubChem CID53284596
Molecular FormulaC19H28ClFN2OS
Molecular Weight386.96 g/mol
Exact Mass386.16
IUPAC NameN-(2-tert-butylsulfanylethyl)-1-[(2-chloro-6-fluorophenyl)methyl]piperidine-4-carboxamide
SMILESCC(C)(C)SCCNC(=O)C1CCN(Cc2c(F)cccc2Cl)CC1
InChIInChI=1S/C19H28ClFN2OS/c1-19(2,3)25-12-9-22-18(24)14-7-10-23(11-8-14)13-15-16(20)5-4-6-17(15)21/h4-6,14H,7-13H2,1-3H3,(H,22,24)
InChIKeyBSFXXUAYWIEZSR-UHFFFAOYSA-N
XLogP4.34
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.96
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-tert-butyl-1-[(2-chloro-6-fluorophenyl)methyl]piperidine-4-carboxamide
CID 25249339
1-[(2-chloro-6-fluorophenyl)methyl]-N-(2-phenylethyl)piperidine-4-carboxamide
CID 2903396
N-(2-tert-butylsulfanylethyl)-1-[(3,4-dichlorophenyl)methyl]piperidine-4-carboxamide
CID 43922756
1-[(2-chloro-6-fluorophenyl)methyl]-N-[2-(4-propan-2-ylphenyl)ethyl]piperidine-4-carboxamide
CID 45012835
1-[(2,6-dichlorophenyl)methyl]-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide
CID 43923016
1-[(4-bromophenyl)methyl]-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide
CID 43923058
1-[(2-chloro-6-fluorophenyl)methyl]-N-[(2-methylphenyl)methyl]piperidine-4-carboxamide
CID 45020578
1-[(2-chloro-6-fluorophenyl)methyl]-N-(2-methyl-1-phenylpropan-2-yl)piperidine-4-carboxamide
CID 100752301
1-[(2-chloro-6-fluorophenyl)methyl]-N-(2,6-dimethylphenyl)piperidine-4-carboxamide
CID 40921987
1-[(2-chloro-6-fluorophenyl)methyl]-N-(pyridin-4-ylmethyl)piperidine-4-carboxamide
CID 53284574
1-[(2-chloro-6-fluorophenyl)methyl]-N-(2-chlorophenyl)piperidine-4-carboxamide
CID 45018841
1-[(2-chloro-6-fluorophenyl)methyl]-N-[[4-(dimethylamino)phenyl]methyl]piperidine-4-carboxamide
CID 53284587

Frequently Asked Questions

What is the IUPAC name of N-(2-tert-butylsulfanylethyl)-1-[(2-chloro-6-fluorophenyl)methyl]piperidine-4-carboxamide?
The IUPAC name of N-(2-tert-butylsulfanylethyl)-1-[(2-chloro-6-fluorophenyl)methyl]piperidine-4-carboxamide (CID 53284596) is N-(2-tert-butylsulfanylethyl)-1-[(2-chloro-6-fluorophenyl)methyl]piperidine-4-carboxamide.
What is the SMILES notation for N-(2-tert-butylsulfanylethyl)-1-[(2-chloro-6-fluorophenyl)methyl]piperidine-4-carboxamide?
The canonical SMILES for N-(2-tert-butylsulfanylethyl)-1-[(2-chloro-6-fluorophenyl)methyl]piperidine-4-carboxamide is CC(C)(C)SCCNC(=O)C1CCN(Cc2c(F)cccc2Cl)CC1.
What is the InChIKey of N-(2-tert-butylsulfanylethyl)-1-[(2-chloro-6-fluorophenyl)methyl]piperidine-4-carboxamide?
The InChIKey is BSFXXUAYWIEZSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28ClFN2OS/c1-19(2,3)25-12-9-22-18(24)14-7-10-23(11-8-14)13-15-16(20)5-4-6-17(15)21/h4-6,14H,7-13H2,1-3H3,(H,22,24).
What are the key properties of N-(2-tert-butylsulfanylethyl)-1-[(2-chloro-6-fluorophenyl)methyl]piperidine-4-carboxamide?
N-(2-tert-butylsulfanylethyl)-1-[(2-chloro-6-fluorophenyl)methyl]piperidine-4-carboxamide has a molecular weight of 386.96 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-tert-butylsulfanylethyl)-1-[(2-chloro-6-fluorophenyl)methyl]piperidine-4-carboxamide is sourced from PubChem (CID 53284596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).