N-(cyanomethyl)-2-[4-(3-fluorophenyl)-3-methoxyphenyl]sulfanyl-4-methylpentanamide

C21H23FN2O2S — CID 87961169

IUPACN-(cyanomethyl)-2-[4-(3-fluorophenyl)-3-methoxyphenyl]sulfanyl-4-methylpentanamide
SMILESCOc1cc(SC(CC(C)C)C(=O)NCC#N)ccc1-c1cccc(F)c1
InChIInChI=1S/C21H23FN2O2S/c1-14(2)11-20(21(25)24-10-9-23)27-17-7-8-18(19(13-17)26-3)15-5-4-6-16(22)12-15/h4-8,12-14,20H,10-11H2,1-3H3,(H,24,25)
InChIKeyDWZFHIATSFPQBK-UHFFFAOYSA-N
MW386.49 g/mol
LogP4.65
Rot. Bonds8

About N-(cyanomethyl)-2-[4-(3-fluorophenyl)-3-methoxyphenyl]sulfanyl-4-methylpentanamide

N-(cyanomethyl)-2-[4-(3-fluorophenyl)-3-methoxyphenyl]sulfanyl-4-methylpentanamide (PubChem CID 87961169) has the molecular formula C21H23FN2O2S and a molecular weight of 386.49 g/mol. Its IUPAC name is N-(cyanomethyl)-2-[4-(3-fluorophenyl)-3-methoxyphenyl]sulfanyl-4-methylpentanamide.

Molecular Properties

Compound NameN-(cyanomethyl)-2-[4-(3-fluorophenyl)-3-methoxyphenyl]sulfanyl-4-methylpentanamide
PubChem CID87961169
Molecular FormulaC21H23FN2O2S
Molecular Weight386.49 g/mol
Exact Mass386.15
IUPAC NameN-(cyanomethyl)-2-[4-(3-fluorophenyl)-3-methoxyphenyl]sulfanyl-4-methylpentanamide
SMILESCOc1cc(SC(CC(C)C)C(=O)NCC#N)ccc1-c1cccc(F)c1
InChIInChI=1S/C21H23FN2O2S/c1-14(2)11-20(21(25)24-10-9-23)27-17-7-8-18(19(13-17)26-3)15-5-4-6-16(22)12-15/h4-8,12-14,20H,10-11H2,1-3H3,(H,24,25)
InChIKeyDWZFHIATSFPQBK-UHFFFAOYSA-N
XLogP4.65
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[4-[(benzylamino)methyl]phenyl]phenyl]sulfanyl-N-(cyanomethyl)-4-methylpentanamide
CID 22236122
N-(cyanomethyl)-3-(3-fluorophenyl)-2-methylpropanamide
CID 122156072
(2S)-N-(cyanomethyl)-3-(3-fluorophenyl)-2-methylpropanamide
CID 124628719
2-[4-(1-benzothiophen-3-yl)phenyl]sulfanyl-N-(cyanomethyl)-4-methylpentanamide
CID 22235941
N-[[4-[4-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]sulfanylphenyl]phenyl]methyl]carbamate
CID 22235913
(2S)-N-(cyanomethyl)-4-methyl-2-[[2,2,2-trifluoro-1-[3-(4-methylsulfanylphenyl)phenyl]ethyl]amino]pentanamide
CID 87345649
N-ethyl-3-(4-fluoro-2-methoxyphenyl)benzamide
CID 56709113
(2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(2-methoxy-4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
CID 87345585
N-[2-(cyanomethylamino)-2-oxoethyl]-2-[6-(3-fluorophenyl)-5-methoxy-1,3-benzothiazol-2-yl]acetamide
CID 88895005
4-(3-fluorophenyl)-3-methoxyaniline
CID 82106976
methyl 2-(3-fluorophenyl)-5-methylsulfanylbenzoate
CID 143289095
(2S)-N-(cyanomethyl)-4-methyl-2-[[4-(3-propan-2-yloxyphenyl)thiophen-3-yl]amino]pentanamide
CID 87716088

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-2-[4-(3-fluorophenyl)-3-methoxyphenyl]sulfanyl-4-methylpentanamide?
The IUPAC name of N-(cyanomethyl)-2-[4-(3-fluorophenyl)-3-methoxyphenyl]sulfanyl-4-methylpentanamide (CID 87961169) is N-(cyanomethyl)-2-[4-(3-fluorophenyl)-3-methoxyphenyl]sulfanyl-4-methylpentanamide.
What is the SMILES notation for N-(cyanomethyl)-2-[4-(3-fluorophenyl)-3-methoxyphenyl]sulfanyl-4-methylpentanamide?
The canonical SMILES for N-(cyanomethyl)-2-[4-(3-fluorophenyl)-3-methoxyphenyl]sulfanyl-4-methylpentanamide is COc1cc(SC(CC(C)C)C(=O)NCC#N)ccc1-c1cccc(F)c1.
What is the InChIKey of N-(cyanomethyl)-2-[4-(3-fluorophenyl)-3-methoxyphenyl]sulfanyl-4-methylpentanamide?
The InChIKey is DWZFHIATSFPQBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O2S/c1-14(2)11-20(21(25)24-10-9-23)27-17-7-8-18(19(13-17)26-3)15-5-4-6-16(22)12-15/h4-8,12-14,20H,10-11H2,1-3H3,(H,24,25).
What are the key properties of N-(cyanomethyl)-2-[4-(3-fluorophenyl)-3-methoxyphenyl]sulfanyl-4-methylpentanamide?
N-(cyanomethyl)-2-[4-(3-fluorophenyl)-3-methoxyphenyl]sulfanyl-4-methylpentanamide has a molecular weight of 386.49 g/mol, XLogP of 4.65, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-2-[4-(3-fluorophenyl)-3-methoxyphenyl]sulfanyl-4-methylpentanamide is sourced from PubChem (CID 87961169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).