2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-(pyrrolidin-1-ylmethyl)phenyl]acetamide

C21H22FN5OS2 — CID 17417522

IUPAC2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-(pyrrolidin-1-ylmethyl)phenyl]acetamide
SMILESO=C(CSc1nnc(Nc2cccc(F)c2)s1)Nc1ccc(CN2CCCC2)cc1
InChIInChI=1S/C21H22FN5OS2/c22-16-4-3-5-18(12-16)24-20-25-26-21(30-20)29-14-19(28)23-17-8-6-15(7-9-17)13-27-10-1-2-11-27/h3-9,12H,1-2,10-11,13-14H2,(H,23,28)(H,24,25)
InChIKeyWIFSSPVEADLMHA-UHFFFAOYSA-N
MW443.57 g/mol
LogP4.75
Rot. Bonds8

About 2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-(pyrrolidin-1-ylmethyl)phenyl]acetamide

2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-(pyrrolidin-1-ylmethyl)phenyl]acetamide (PubChem CID 17417522) has the molecular formula C21H22FN5OS2 and a molecular weight of 443.57 g/mol. Its IUPAC name is 2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-(pyrrolidin-1-ylmethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-(pyrrolidin-1-ylmethyl)phenyl]acetamide
PubChem CID17417522
Molecular FormulaC21H22FN5OS2
Molecular Weight443.57 g/mol
Exact Mass443.12
IUPAC Name2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-(pyrrolidin-1-ylmethyl)phenyl]acetamide
SMILESO=C(CSc1nnc(Nc2cccc(F)c2)s1)Nc1ccc(CN2CCCC2)cc1
InChIInChI=1S/C21H22FN5OS2/c22-16-4-3-5-18(12-16)24-20-25-26-21(30-20)29-14-19(28)23-17-8-6-15(7-9-17)13-27-10-1-2-11-27/h3-9,12H,1-2,10-11,13-14H2,(H,23,28)(H,24,25)
InChIKeyWIFSSPVEADLMHA-UHFFFAOYSA-N
XLogP4.75
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylacetamide
CID 8674038
2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
CID 8674150
2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 8674084
1-(azepan-1-yl)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 8674048
2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-nitrophenyl)acetamide
CID 8674104
2-(2,5-difluorophenyl)sulfanyl-N-[4-(pyrrolidin-1-ylmethyl)phenyl]acetamide
CID 8871255
2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
CID 8674543
2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
CID 36540463
2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylcyclohexyl)acetamide
CID 43028975
N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 24571829
N-(3,5-difluorophenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 134042063
N-[5-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]adamantane-1-carboxamide
CID 42448441

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-(pyrrolidin-1-ylmethyl)phenyl]acetamide?
The IUPAC name of 2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-(pyrrolidin-1-ylmethyl)phenyl]acetamide (CID 17417522) is 2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-(pyrrolidin-1-ylmethyl)phenyl]acetamide.
What is the SMILES notation for 2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-(pyrrolidin-1-ylmethyl)phenyl]acetamide?
The canonical SMILES for 2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-(pyrrolidin-1-ylmethyl)phenyl]acetamide is O=C(CSc1nnc(Nc2cccc(F)c2)s1)Nc1ccc(CN2CCCC2)cc1.
What is the InChIKey of 2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-(pyrrolidin-1-ylmethyl)phenyl]acetamide?
The InChIKey is WIFSSPVEADLMHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5OS2/c22-16-4-3-5-18(12-16)24-20-25-26-21(30-20)29-14-19(28)23-17-8-6-15(7-9-17)13-27-10-1-2-11-27/h3-9,12H,1-2,10-11,13-14H2,(H,23,28)(H,24,25).
What are the key properties of 2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-(pyrrolidin-1-ylmethyl)phenyl]acetamide?
2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-(pyrrolidin-1-ylmethyl)phenyl]acetamide has a molecular weight of 443.57 g/mol, XLogP of 4.75, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-(pyrrolidin-1-ylmethyl)phenyl]acetamide is sourced from PubChem (CID 17417522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).