2-[(4-cyanophenyl)methylsulfanyl]-N-[4-(dimethylamino)-3,5-difluorophenyl]acetamide

C18H17F2N3OS — CID 55908733

IUPAC2-[(4-cyanophenyl)methylsulfanyl]-N-[4-(dimethylamino)-3,5-difluorophenyl]acetamide
SMILESCN(C)c1c(F)cc(NC(=O)CSCc2ccc(C#N)cc2)cc1F
InChIInChI=1S/C18H17F2N3OS/c1-23(2)18-15(19)7-14(8-16(18)20)22-17(24)11-25-10-13-5-3-12(9-21)4-6-13/h3-8H,10-11H2,1-2H3,(H,22,24)
InChIKeyPQSIMINYUQKTAV-UHFFFAOYSA-N
MW361.42 g/mol
LogP3.77
Rot. Bonds6

About 2-[(4-cyanophenyl)methylsulfanyl]-N-[4-(dimethylamino)-3,5-difluorophenyl]acetamide

2-[(4-cyanophenyl)methylsulfanyl]-N-[4-(dimethylamino)-3,5-difluorophenyl]acetamide (PubChem CID 55908733) has the molecular formula C18H17F2N3OS and a molecular weight of 361.42 g/mol. Its IUPAC name is 2-[(4-cyanophenyl)methylsulfanyl]-N-[4-(dimethylamino)-3,5-difluorophenyl]acetamide.

Molecular Properties

Compound Name2-[(4-cyanophenyl)methylsulfanyl]-N-[4-(dimethylamino)-3,5-difluorophenyl]acetamide
PubChem CID55908733
Molecular FormulaC18H17F2N3OS
Molecular Weight361.42 g/mol
Exact Mass361.11
IUPAC Name2-[(4-cyanophenyl)methylsulfanyl]-N-[4-(dimethylamino)-3,5-difluorophenyl]acetamide
SMILESCN(C)c1c(F)cc(NC(=O)CSCc2ccc(C#N)cc2)cc1F
InChIInChI=1S/C18H17F2N3OS/c1-23(2)18-15(19)7-14(8-16(18)20)22-17(24)11-25-10-13-5-3-12(9-21)4-6-13/h3-8H,10-11H2,1-2H3,(H,22,24)
InChIKeyPQSIMINYUQKTAV-UHFFFAOYSA-N
XLogP3.77
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-[(4-cyanophenyl)methylsulfanyl]-N-[4-methoxy-3-(2-methoxyethoxy)phenyl]acetamide
CID 146084163
N-[3-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]phenyl]-2-methylpropanamide
CID 55760326
2-[4-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]phenoxy]acetamide
CID 55761619
3-[4-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]phenyl]-2-methylpropanoic acid
CID 120540597
N-(3-cyanophenyl)-2-[[4-(hydroxymethyl)phenyl]methylsulfanyl]acetamide
CID 110007041
N-(4-chloro-3-nitrophenyl)-2-[(4-cyanophenyl)methylsulfanyl]acetamide
CID 84554806
2-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]benzoic acid
CID 84554828
2-chloro-4-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]-N-(2-methoxyethyl)benzamide
CID 55876499
methyl 2-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate
CID 84560589
2-[(4-cyanophenyl)methylsulfanyl]-N-(5-thiophen-2-yl-1H-pyrazol-3-yl)acetamide
CID 55976972
N-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]acetamide
CID 2272588
ethyl 2-[2-(4-cyanoanilino)-2-oxoethyl]sulfanylacetate
CID 4089203

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyanophenyl)methylsulfanyl]-N-[4-(dimethylamino)-3,5-difluorophenyl]acetamide?
The IUPAC name of 2-[(4-cyanophenyl)methylsulfanyl]-N-[4-(dimethylamino)-3,5-difluorophenyl]acetamide (CID 55908733) is 2-[(4-cyanophenyl)methylsulfanyl]-N-[4-(dimethylamino)-3,5-difluorophenyl]acetamide.
What is the SMILES notation for 2-[(4-cyanophenyl)methylsulfanyl]-N-[4-(dimethylamino)-3,5-difluorophenyl]acetamide?
The canonical SMILES for 2-[(4-cyanophenyl)methylsulfanyl]-N-[4-(dimethylamino)-3,5-difluorophenyl]acetamide is CN(C)c1c(F)cc(NC(=O)CSCc2ccc(C#N)cc2)cc1F.
What is the InChIKey of 2-[(4-cyanophenyl)methylsulfanyl]-N-[4-(dimethylamino)-3,5-difluorophenyl]acetamide?
The InChIKey is PQSIMINYUQKTAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2N3OS/c1-23(2)18-15(19)7-14(8-16(18)20)22-17(24)11-25-10-13-5-3-12(9-21)4-6-13/h3-8H,10-11H2,1-2H3,(H,22,24).
What are the key properties of 2-[(4-cyanophenyl)methylsulfanyl]-N-[4-(dimethylamino)-3,5-difluorophenyl]acetamide?
2-[(4-cyanophenyl)methylsulfanyl]-N-[4-(dimethylamino)-3,5-difluorophenyl]acetamide has a molecular weight of 361.42 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyanophenyl)methylsulfanyl]-N-[4-(dimethylamino)-3,5-difluorophenyl]acetamide is sourced from PubChem (CID 55908733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).