2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide

C21H22FN5O3S3 — CID 3308263

IUPAC2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
SMILESO=C(CSc1nnc(Nc2ccccc2F)s1)Nc1cccc(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C21H22FN5O3S3/c22-17-9-2-3-10-18(17)24-20-25-26-21(32-20)31-14-19(28)23-15-7-6-8-16(13-15)33(29,30)27-11-4-1-5-12-27/h2-3,6-10,13H,1,4-5,11-12,14H2,(H,23,28)(H,24,25)
InChIKeyDUQRLXDSKYLGBN-UHFFFAOYSA-N
MW507.64 g/mol
LogP4.33
Rot. Bonds8

About 2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide

2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide (PubChem CID 3308263) has the molecular formula C21H22FN5O3S3 and a molecular weight of 507.64 g/mol. Its IUPAC name is 2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
PubChem CID3308263
Molecular FormulaC21H22FN5O3S3
Molecular Weight507.64 g/mol
Exact Mass507.09
IUPAC Name2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
SMILESO=C(CSc1nnc(Nc2ccccc2F)s1)Nc1cccc(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C21H22FN5O3S3/c22-17-9-2-3-10-18(17)24-20-25-26-21(32-20)31-14-19(28)23-15-7-6-8-16(13-15)33(29,30)27-11-4-1-5-12-27/h2-3,6-10,13H,1,4-5,11-12,14H2,(H,23,28)(H,24,25)
InChIKeyDUQRLXDSKYLGBN-UHFFFAOYSA-N
XLogP4.33
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.64
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide?
The IUPAC name of 2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide (CID 3308263) is 2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide.
What is the SMILES notation for 2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide?
The canonical SMILES for 2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide is O=C(CSc1nnc(Nc2ccccc2F)s1)Nc1cccc(S(=O)(=O)N2CCCCC2)c1.
What is the InChIKey of 2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide?
The InChIKey is DUQRLXDSKYLGBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O3S3/c22-17-9-2-3-10-18(17)24-20-25-26-21(32-20)31-14-19(28)23-15-7-6-8-16(13-15)33(29,30)27-11-4-1-5-12-27/h2-3,6-10,13H,1,4-5,11-12,14H2,(H,23,28)(H,24,25).
What are the key properties of 2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide?
2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide has a molecular weight of 507.64 g/mol, XLogP of 4.33, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide is sourced from PubChem (CID 3308263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).