N-[2,6-di(propan-2-yl)phenyl]-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

C22H25FN4OS2 — CID 16532400

IUPACN-[2,6-di(propan-2-yl)phenyl]-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)CSc1nnc(Nc2ccccc2F)s1
InChIInChI=1S/C22H25FN4OS2/c1-13(2)15-8-7-9-16(14(3)4)20(15)25-19(28)12-29-22-27-26-21(30-22)24-18-11-6-5-10-17(18)23/h5-11,13-14H,12H2,1-4H3,(H,24,26)(H,25,28)
InChIKeyITCVUUWFRVTDDE-UHFFFAOYSA-N
MW444.60 g/mol
LogP6.40
Rot. Bonds8

About N-[2,6-di(propan-2-yl)phenyl]-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

N-[2,6-di(propan-2-yl)phenyl]-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 16532400) has the molecular formula C22H25FN4OS2 and a molecular weight of 444.60 g/mol. Its IUPAC name is N-[2,6-di(propan-2-yl)phenyl]-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[2,6-di(propan-2-yl)phenyl]-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
PubChem CID16532400
Molecular FormulaC22H25FN4OS2
Molecular Weight444.60 g/mol
Exact Mass444.15
IUPAC NameN-[2,6-di(propan-2-yl)phenyl]-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)CSc1nnc(Nc2ccccc2F)s1
InChIInChI=1S/C22H25FN4OS2/c1-13(2)15-8-7-9-16(14(3)4)20(15)25-19(28)12-29-22-27-26-21(30-22)24-18-11-6-5-10-17(18)23/h5-11,13-14H,12H2,1-4H3,(H,24,26)(H,25,28)
InChIKeyITCVUUWFRVTDDE-UHFFFAOYSA-N
XLogP6.40
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.60
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-butan-2-ylphenyl)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 23728028
2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 35641522
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 40625938
N-[(1R)-1-(2-chlorophenyl)ethyl]-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 41353763
2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide
CID 3964511
N-(5-chloro-2-methylphenyl)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 16532438
2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-phenylpropyl)acetamide
CID 16532397
N-carbamoyl-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 5223377
2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide
CID 3527865
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2,6-di(propan-2-yl)phenyl]acetamide
CID 2488997
methyl 2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 2083644
N-[4-(diethylamino)phenyl]-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 3888301

Frequently Asked Questions

What is the IUPAC name of N-[2,6-di(propan-2-yl)phenyl]-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-[2,6-di(propan-2-yl)phenyl]-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 16532400) is N-[2,6-di(propan-2-yl)phenyl]-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[2,6-di(propan-2-yl)phenyl]-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-[2,6-di(propan-2-yl)phenyl]-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is CC(C)c1cccc(C(C)C)c1NC(=O)CSc1nnc(Nc2ccccc2F)s1.
What is the InChIKey of N-[2,6-di(propan-2-yl)phenyl]-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is ITCVUUWFRVTDDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4OS2/c1-13(2)15-8-7-9-16(14(3)4)20(15)25-19(28)12-29-22-27-26-21(30-22)24-18-11-6-5-10-17(18)23/h5-11,13-14H,12H2,1-4H3,(H,24,26)(H,25,28).
What are the key properties of N-[2,6-di(propan-2-yl)phenyl]-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
N-[2,6-di(propan-2-yl)phenyl]-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 444.60 g/mol, XLogP of 6.40, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,6-di(propan-2-yl)phenyl]-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 16532400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).