N,N-bis[(2S)-butan-2-yl]-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

C18H25FN4OS2 — CID 41354023

IUPACN,N-bis[(2S)-butan-2-yl]-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCC[C@H](C)N(C(=O)CSc1nnc(Nc2ccccc2F)s1)[C@@H](C)CC
InChIInChI=1S/C18H25FN4OS2/c1-5-12(3)23(13(4)6-2)16(24)11-25-18-22-21-17(26-18)20-15-10-8-7-9-14(15)19/h7-10,12-13H,5-6,11H2,1-4H3,(H,20,21)/t12-,13-/m0/s1
InChIKeyBQQLHVPGYOYEID-STQMWFEESA-N
MW396.56 g/mol
LogP4.94
Rot. Bonds9

About N,N-bis[(2S)-butan-2-yl]-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

N,N-bis[(2S)-butan-2-yl]-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 41354023) has the molecular formula C18H25FN4OS2 and a molecular weight of 396.56 g/mol. Its IUPAC name is N,N-bis[(2S)-butan-2-yl]-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN,N-bis[(2S)-butan-2-yl]-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
PubChem CID41354023
Molecular FormulaC18H25FN4OS2
Molecular Weight396.56 g/mol
Exact Mass396.15
IUPAC NameN,N-bis[(2S)-butan-2-yl]-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCC[C@H](C)N(C(=O)CSc1nnc(Nc2ccccc2F)s1)[C@@H](C)CC
InChIInChI=1S/C18H25FN4OS2/c1-5-12(3)23(13(4)6-2)16(24)11-25-18-22-21-17(26-18)20-15-10-8-7-9-14(15)19/h7-10,12-13H,5-6,11H2,1-4H3,(H,20,21)/t12-,13-/m0/s1
InChIKeyBQQLHVPGYOYEID-STQMWFEESA-N
XLogP4.94
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.56
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N,N-bis[(2R)-butan-2-yl]-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 41354031
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N,N-bis[(2R)-butan-2-yl]acetamide
CID 8848834
methyl 2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 2083644
N-(2-butan-2-ylphenyl)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 23728028
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
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]-1-thiophen-2-ylethanone
CID 2339454
N-[4-(diethylamino)phenyl]-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 3888301
1-(5-chlorothiophen-2-yl)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 2339466
2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 2699822
1-(3,5-dimethylpiperidin-1-yl)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 3322194

Frequently Asked Questions

What is the IUPAC name of N,N-bis[(2S)-butan-2-yl]-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N,N-bis[(2S)-butan-2-yl]-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 41354023) is N,N-bis[(2S)-butan-2-yl]-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N,N-bis[(2S)-butan-2-yl]-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N,N-bis[(2S)-butan-2-yl]-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is CC[C@H](C)N(C(=O)CSc1nnc(Nc2ccccc2F)s1)[C@@H](C)CC.
What is the InChIKey of N,N-bis[(2S)-butan-2-yl]-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is BQQLHVPGYOYEID-STQMWFEESA-N. The full InChI is InChI=1S/C18H25FN4OS2/c1-5-12(3)23(13(4)6-2)16(24)11-25-18-22-21-17(26-18)20-15-10-8-7-9-14(15)19/h7-10,12-13H,5-6,11H2,1-4H3,(H,20,21)/t12-,13-/m0/s1.
What are the key properties of N,N-bis[(2S)-butan-2-yl]-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
N,N-bis[(2S)-butan-2-yl]-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 396.56 g/mol, XLogP of 4.94, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis[(2S)-butan-2-yl]-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 41354023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).