2-tert-butylsulfanyl-N-[2-(dimethylamino)ethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide

C18H27F3N2OS — CID 60598768

IUPAC2-tert-butylsulfanyl-N-[2-(dimethylamino)ethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
SMILESCN(C)CCN(Cc1cccc(C(F)(F)F)c1)C(=O)CSC(C)(C)C
InChIInChI=1S/C18H27F3N2OS/c1-17(2,3)25-13-16(24)23(10-9-22(4)5)12-14-7-6-8-15(11-14)18(19,20)21/h6-8,11H,9-10,12-13H2,1-5H3
InChIKeyTYDBCHDXMSCEGY-UHFFFAOYSA-N
MW376.49 g/mol
LogP4.13
Rot. Bonds7

About 2-tert-butylsulfanyl-N-[2-(dimethylamino)ethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide

2-tert-butylsulfanyl-N-[2-(dimethylamino)ethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide (PubChem CID 60598768) has the molecular formula C18H27F3N2OS and a molecular weight of 376.49 g/mol. Its IUPAC name is 2-tert-butylsulfanyl-N-[2-(dimethylamino)ethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-tert-butylsulfanyl-N-[2-(dimethylamino)ethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
PubChem CID60598768
Molecular FormulaC18H27F3N2OS
Molecular Weight376.49 g/mol
Exact Mass376.18
IUPAC Name2-tert-butylsulfanyl-N-[2-(dimethylamino)ethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
SMILESCN(C)CCN(Cc1cccc(C(F)(F)F)c1)C(=O)CSC(C)(C)C
InChIInChI=1S/C18H27F3N2OS/c1-17(2,3)25-13-16(24)23(10-9-22(4)5)12-14-7-6-8-15(11-14)18(19,20)21/h6-8,11H,9-10,12-13H2,1-5H3
InChIKeyTYDBCHDXMSCEGY-UHFFFAOYSA-N
XLogP4.13
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(dimethylamino)ethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 51097153
N-[2-(dimethylamino)ethyl]-2-(5-methyl-1,3-dioxoisoindol-2-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 60598898
3-[2-(dimethylamino)ethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-2-methyl-3-oxopropanoic acid
CID 122065197
2-amino-N-[2-(dimethylamino)ethyl]-3-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide;hydrochloride
CID 120993063
4-[[2-(dimethylamino)ethyl-[[3-(trifluoromethyl)phenyl]methyl]carbamoyl]amino]butanoic acid
CID 122021394
N-[2-(dimethylamino)ethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazolidine-3-carboxamide
CID 75613825
N-(3-aminopropyl)-N-benzyl-2-tert-butylsulfanylacetamide
CID 107365756
N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]hydroxylamine
CID 105456998
2-tert-butylsulfanyl-N-[(3-fluorophenyl)methyl]-N-methylacetamide
CID 86975849
N-benzyl-N-[2-(dimethylamino)ethyl]-2,2,2-trifluoroacetamide
CID 60707749
N-[2-(dimethylamino)ethyl]-7-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]azepane-2-carboxamide
CID 126803408
4-amino-N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
CID 119297081

Frequently Asked Questions

What is the IUPAC name of 2-tert-butylsulfanyl-N-[2-(dimethylamino)ethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide?
The IUPAC name of 2-tert-butylsulfanyl-N-[2-(dimethylamino)ethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide (CID 60598768) is 2-tert-butylsulfanyl-N-[2-(dimethylamino)ethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-tert-butylsulfanyl-N-[2-(dimethylamino)ethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide?
The canonical SMILES for 2-tert-butylsulfanyl-N-[2-(dimethylamino)ethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide is CN(C)CCN(Cc1cccc(C(F)(F)F)c1)C(=O)CSC(C)(C)C.
What is the InChIKey of 2-tert-butylsulfanyl-N-[2-(dimethylamino)ethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide?
The InChIKey is TYDBCHDXMSCEGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F3N2OS/c1-17(2,3)25-13-16(24)23(10-9-22(4)5)12-14-7-6-8-15(11-14)18(19,20)21/h6-8,11H,9-10,12-13H2,1-5H3.
What are the key properties of 2-tert-butylsulfanyl-N-[2-(dimethylamino)ethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide?
2-tert-butylsulfanyl-N-[2-(dimethylamino)ethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide has a molecular weight of 376.49 g/mol, XLogP of 4.13, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylsulfanyl-N-[2-(dimethylamino)ethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide is sourced from PubChem (CID 60598768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).