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

C20H22FN5OS2 — CID 3888301

IUPACN-[4-(diethylamino)phenyl]-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCCN(CC)c1ccc(NC(=O)CSc2nnc(Nc3ccccc3F)s2)cc1
InChIInChI=1S/C20H22FN5OS2/c1-3-26(4-2)15-11-9-14(10-12-15)22-18(27)13-28-20-25-24-19(29-20)23-17-8-6-5-7-16(17)21/h5-12H,3-4,13H2,1-2H3,(H,22,27)(H,23,24)
InChIKeyNNVCTERDZYHWRU-UHFFFAOYSA-N
MW431.56 g/mol
LogP5.00
Rot. Bonds9

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

N-[4-(diethylamino)phenyl]-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 3888301) has the molecular formula C20H22FN5OS2 and a molecular weight of 431.56 g/mol. Its IUPAC name is N-[4-(diethylamino)phenyl]-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[4-(diethylamino)phenyl]-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
PubChem CID3888301
Molecular FormulaC20H22FN5OS2
Molecular Weight431.56 g/mol
Exact Mass431.12
IUPAC NameN-[4-(diethylamino)phenyl]-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCCN(CC)c1ccc(NC(=O)CSc2nnc(Nc3ccccc3F)s2)cc1
InChIInChI=1S/C20H22FN5OS2/c1-3-26(4-2)15-11-9-14(10-12-15)22-18(27)13-28-20-25-24-19(29-20)23-17-8-6-5-7-16(17)21/h5-12H,3-4,13H2,1-2H3,(H,22,27)(H,23,24)
InChIKeyNNVCTERDZYHWRU-UHFFFAOYSA-N
XLogP5.00
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]acetamide
CID 2378209
2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-phenylmethoxyphenyl)acetamide
CID 5174769
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 3259252
2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide
CID 3964511
N-(2-butan-2-ylphenyl)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 23728028
N-carbamoyl-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 5223377
N-[2,6-di(propan-2-yl)phenyl]-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 16532400
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-[4-(diethylamino)phenyl]acetamide
CID 2115070
methyl 2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 2083644
N-(5-chloro-2-methylphenyl)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 16532438
N-(5-chloro-2-pyridinyl)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 5141779

Frequently Asked Questions

What is the IUPAC name of N-[4-(diethylamino)phenyl]-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-[4-(diethylamino)phenyl]-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 3888301) is N-[4-(diethylamino)phenyl]-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[4-(diethylamino)phenyl]-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-[4-(diethylamino)phenyl]-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is CCN(CC)c1ccc(NC(=O)CSc2nnc(Nc3ccccc3F)s2)cc1.
What is the InChIKey of N-[4-(diethylamino)phenyl]-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is NNVCTERDZYHWRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5OS2/c1-3-26(4-2)15-11-9-14(10-12-15)22-18(27)13-28-20-25-24-19(29-20)23-17-8-6-5-7-16(17)21/h5-12H,3-4,13H2,1-2H3,(H,22,27)(H,23,24).
What are the key properties of N-[4-(diethylamino)phenyl]-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
N-[4-(diethylamino)phenyl]-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 431.56 g/mol, XLogP of 5.00, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(diethylamino)phenyl]-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 3888301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).