N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]propanamide

C21H17F2N3OS2 — CID 112810702

IUPACN-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]propanamide
SMILESCC(Sc1nc(-c2ccc(F)cc2)cs1)C(=O)N(CCC#N)c1ccc(F)cc1
InChIInChI=1S/C21H17F2N3OS2/c1-14(20(27)26(12-2-11-24)18-9-7-17(23)8-10-18)29-21-25-19(13-28-21)15-3-5-16(22)6-4-15/h3-10,13-14H,2,12H2,1H3
InChIKeyIYYJVSZNYLCIFL-UHFFFAOYSA-N
MW429.52 g/mol
LogP5.52
Rot. Bonds7

About N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]propanamide

N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]propanamide (PubChem CID 112810702) has the molecular formula C21H17F2N3OS2 and a molecular weight of 429.52 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]propanamide
PubChem CID112810702
Molecular FormulaC21H17F2N3OS2
Molecular Weight429.52 g/mol
Exact Mass429.08
IUPAC NameN-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]propanamide
SMILESCC(Sc1nc(-c2ccc(F)cc2)cs1)C(=O)N(CCC#N)c1ccc(F)cc1
InChIInChI=1S/C21H17F2N3OS2/c1-14(20(27)26(12-2-11-24)18-9-7-17(23)8-10-18)29-21-25-19(13-28-21)15-3-5-16(22)6-4-15/h3-10,13-14H,2,12H2,1H3
InChIKeyIYYJVSZNYLCIFL-UHFFFAOYSA-N
XLogP5.52
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.52
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-[4-(dimethylamino)phenyl]-2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]propanamide
CID 8015493
(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-cyanoethyl)-N-phenylpropanamide
CID 7756907
N-(2-cyanoethyl)-2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanyl-N-(4-fluorophenyl)propanamide
CID 78846593
(2S)-N-(2-cyanophenyl)-2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]propanamide
CID 2591295
N-(2-cyanoethyl)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-(4-methylphenyl)propanamide
CID 122135803
N-cyclohexyl-2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]propanamide
CID 112778344
N-(2-cyanoethyl)-2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 55546658
2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-cyanoethyl)-N-(4-methylphenyl)propanamide
CID 55541344
2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-cyanoethyl)-N-phenylpropanamide
CID 43030009
N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]propanamide
CID 111333757
2-(4-acetamidophenyl)sulfanyl-N-(2-cyanoethyl)-N-(4-methylphenyl)propanamide
CID 55526090
N-(2-cyanoethyl)-2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-phenylpropanamide
CID 51280345

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]propanamide?
The IUPAC name of N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]propanamide (CID 112810702) is N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]propanamide.
What is the SMILES notation for N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]propanamide?
The canonical SMILES for N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]propanamide is CC(Sc1nc(-c2ccc(F)cc2)cs1)C(=O)N(CCC#N)c1ccc(F)cc1.
What is the InChIKey of N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]propanamide?
The InChIKey is IYYJVSZNYLCIFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N3OS2/c1-14(20(27)26(12-2-11-24)18-9-7-17(23)8-10-18)29-21-25-19(13-28-21)15-3-5-16(22)6-4-15/h3-10,13-14H,2,12H2,1H3.
What are the key properties of N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]propanamide?
N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]propanamide has a molecular weight of 429.52 g/mol, XLogP of 5.52, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]propanamide is sourced from PubChem (CID 112810702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).