2-[[2-[[5-(2-ethyl-6-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide

C21H20F3N5O2S2 — CID 27062915

IUPAC2-[[2-[[5-(2-ethyl-6-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
SMILESCCc1cccc(C)c1Nc1nnc(SCC(=O)NCC(=O)Nc2ccc(F)c(F)c2F)s1
InChIInChI=1S/C21H20F3N5O2S2/c1-3-12-6-4-5-11(2)19(12)27-20-28-29-21(33-20)32-10-16(31)25-9-15(30)26-14-8-7-13(22)17(23)18(14)24/h4-8H,3,9-10H2,1-2H3,(H,25,31)(H,26,30)(H,27,28)
InChIKeyXIXSNIZCFPXVHU-UHFFFAOYSA-N
MW495.55 g/mol
LogP4.42
Rot. Bonds9

About 2-[[2-[[5-(2-ethyl-6-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide

2-[[2-[[5-(2-ethyl-6-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide (PubChem CID 27062915) has the molecular formula C21H20F3N5O2S2 and a molecular weight of 495.55 g/mol. Its IUPAC name is 2-[[2-[[5-(2-ethyl-6-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide.

Molecular Properties

Compound Name2-[[2-[[5-(2-ethyl-6-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
PubChem CID27062915
Molecular FormulaC21H20F3N5O2S2
Molecular Weight495.55 g/mol
Exact Mass495.10
IUPAC Name2-[[2-[[5-(2-ethyl-6-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
SMILESCCc1cccc(C)c1Nc1nnc(SCC(=O)NCC(=O)Nc2ccc(F)c(F)c2F)s1
InChIInChI=1S/C21H20F3N5O2S2/c1-3-12-6-4-5-11(2)19(12)27-20-28-29-21(33-20)32-10-16(31)25-9-15(30)26-14-8-7-13(22)17(23)18(14)24/h4-8H,3,9-10H2,1-2H3,(H,25,31)(H,26,30)(H,27,28)
InChIKeyXIXSNIZCFPXVHU-UHFFFAOYSA-N
XLogP4.42
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.55
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-[[5-(2-ethyl-6-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methoxyethyl)acetamide
CID 41458662
2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide
CID 3964511
N-(2,6-diethylphenyl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 4798975
2-[[5-(2-ethyl-6-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)acetamide
CID 55443073
N'-(2-ethyl-6-methylphenyl)-N-(2,3,4-trifluorophenyl)propanediamide
CID 108954255
N-[(4-chlorophenyl)methyl]-2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 4030588
N-(2,6-dimethylphenyl)-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7891285
2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 2107085
2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 2385843
N-(2-ethylphenyl)-2-[[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]acetamide
CID 40750211
N-(2-chloro-3-pyridinyl)-2-[[5-(2,6-diethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 24519541
2-[[2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-N-(2-ethylphenyl)acetamide
CID 8633068

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[5-(2-ethyl-6-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide?
The IUPAC name of 2-[[2-[[5-(2-ethyl-6-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide (CID 27062915) is 2-[[2-[[5-(2-ethyl-6-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide.
What is the SMILES notation for 2-[[2-[[5-(2-ethyl-6-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide?
The canonical SMILES for 2-[[2-[[5-(2-ethyl-6-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide is CCc1cccc(C)c1Nc1nnc(SCC(=O)NCC(=O)Nc2ccc(F)c(F)c2F)s1.
What is the InChIKey of 2-[[2-[[5-(2-ethyl-6-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide?
The InChIKey is XIXSNIZCFPXVHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5O2S2/c1-3-12-6-4-5-11(2)19(12)27-20-28-29-21(33-20)32-10-16(31)25-9-15(30)26-14-8-7-13(22)17(23)18(14)24/h4-8H,3,9-10H2,1-2H3,(H,25,31)(H,26,30)(H,27,28).
What are the key properties of 2-[[2-[[5-(2-ethyl-6-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide?
2-[[2-[[5-(2-ethyl-6-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide has a molecular weight of 495.55 g/mol, XLogP of 4.42, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[5-(2-ethyl-6-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide is sourced from PubChem (CID 27062915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).