N-[5-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]adamantane-1-carboxamide

C21H23FN4O2S2 — CID 42448441

IUPACN-[5-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]adamantane-1-carboxamide
SMILESO=C(CSc1nnc(NC(=O)C23CC4CC(CC(C4)C2)C3)s1)Nc1cccc(F)c1
InChIInChI=1S/C21H23FN4O2S2/c22-15-2-1-3-16(7-15)23-17(27)11-29-20-26-25-19(30-20)24-18(28)21-8-12-4-13(9-21)6-14(5-12)10-21/h1-3,7,12-14H,4-6,8-11H2,(H,23,27)(H,24,25,28)
InChIKeyIAOBRBVGMUFNKK-UHFFFAOYSA-N
MW446.57 g/mol
LogP4.56
Rot. Bonds6

About N-[5-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]adamantane-1-carboxamide

N-[5-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]adamantane-1-carboxamide (PubChem CID 42448441) has the molecular formula C21H23FN4O2S2 and a molecular weight of 446.57 g/mol. Its IUPAC name is N-[5-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[5-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]adamantane-1-carboxamide
PubChem CID42448441
Molecular FormulaC21H23FN4O2S2
Molecular Weight446.57 g/mol
Exact Mass446.12
IUPAC NameN-[5-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]adamantane-1-carboxamide
SMILESO=C(CSc1nnc(NC(=O)C23CC4CC(CC(C4)C2)C3)s1)Nc1cccc(F)c1
InChIInChI=1S/C21H23FN4O2S2/c22-15-2-1-3-16(7-15)23-17(27)11-29-20-26-25-19(30-20)24-18(28)21-8-12-4-13(9-21)6-14(5-12)10-21/h1-3,7,12-14H,4-6,8-11H2,(H,23,27)(H,24,25,28)
InChIKeyIAOBRBVGMUFNKK-UHFFFAOYSA-N
XLogP4.56
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

N-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]adamantane-1-carboxamide
CID 3220514
N-[5-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]adamantane-1-carboxamide
CID 18561101
2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
CID 8674150
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-phenylacetamide
CID 8674038
N-(3-fluorophenyl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7965254
2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-nitrophenyl)acetamide
CID 8674104
2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-(pyrrolidin-1-ylmethyl)phenyl]acetamide
CID 17417522
N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]adamantane-1-carboxamide
CID 46264103
3,4,5-triethoxy-N-[5-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 16825490
2-[[5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
CID 7883378

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]adamantane-1-carboxamide?
The IUPAC name of N-[5-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]adamantane-1-carboxamide (CID 42448441) is N-[5-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]adamantane-1-carboxamide.
What is the SMILES notation for N-[5-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]adamantane-1-carboxamide?
The canonical SMILES for N-[5-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]adamantane-1-carboxamide is O=C(CSc1nnc(NC(=O)C23CC4CC(CC(C4)C2)C3)s1)Nc1cccc(F)c1.
What is the InChIKey of N-[5-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]adamantane-1-carboxamide?
The InChIKey is IAOBRBVGMUFNKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O2S2/c22-15-2-1-3-16(7-15)23-17(27)11-29-20-26-25-19(30-20)24-18(28)21-8-12-4-13(9-21)6-14(5-12)10-21/h1-3,7,12-14H,4-6,8-11H2,(H,23,27)(H,24,25,28).
What are the key properties of N-[5-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]adamantane-1-carboxamide?
N-[5-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]adamantane-1-carboxamide has a molecular weight of 446.57 g/mol, XLogP of 4.56, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]adamantane-1-carboxamide is sourced from PubChem (CID 42448441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).