N,N-diethyl-4-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]butanamide

C16H21FN4OS2 — CID 2400614

IUPACN,N-diethyl-4-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]butanamide
SMILESCCN(CC)C(=O)CCCSc1nnc(Nc2ccccc2F)s1
InChIInChI=1S/C16H21FN4OS2/c1-3-21(4-2)14(22)10-7-11-23-16-20-19-15(24-16)18-13-9-6-5-8-12(13)17/h5-6,8-9H,3-4,7,10-11H2,1-2H3,(H,18,19)
InChIKeyJYBSZMDXVVPNDE-UHFFFAOYSA-N
MW368.50 g/mol
LogP4.16
Rot. Bonds9

About N,N-diethyl-4-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]butanamide

N,N-diethyl-4-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]butanamide (PubChem CID 2400614) has the molecular formula C16H21FN4OS2 and a molecular weight of 368.50 g/mol. Its IUPAC name is N,N-diethyl-4-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]butanamide.

Molecular Properties

Compound NameN,N-diethyl-4-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]butanamide
PubChem CID2400614
Molecular FormulaC16H21FN4OS2
Molecular Weight368.50 g/mol
Exact Mass368.11
IUPAC NameN,N-diethyl-4-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]butanamide
SMILESCCN(CC)C(=O)CCCSc1nnc(Nc2ccccc2F)s1
InChIInChI=1S/C16H21FN4OS2/c1-3-21(4-2)14(22)10-7-11-23-16-20-19-15(24-16)18-13-9-6-5-8-12(13)17/h5-6,8-9H,3-4,7,10-11H2,1-2H3,(H,18,19)
InChIKeyJYBSZMDXVVPNDE-UHFFFAOYSA-N
XLogP4.16
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]butanamide?
The IUPAC name of N,N-diethyl-4-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]butanamide (CID 2400614) is N,N-diethyl-4-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]butanamide.
What is the SMILES notation for N,N-diethyl-4-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]butanamide?
The canonical SMILES for N,N-diethyl-4-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]butanamide is CCN(CC)C(=O)CCCSc1nnc(Nc2ccccc2F)s1.
What is the InChIKey of N,N-diethyl-4-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]butanamide?
The InChIKey is JYBSZMDXVVPNDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN4OS2/c1-3-21(4-2)14(22)10-7-11-23-16-20-19-15(24-16)18-13-9-6-5-8-12(13)17/h5-6,8-9H,3-4,7,10-11H2,1-2H3,(H,18,19).
What are the key properties of N,N-diethyl-4-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]butanamide?
N,N-diethyl-4-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]butanamide has a molecular weight of 368.50 g/mol, XLogP of 4.16, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]butanamide is sourced from PubChem (CID 2400614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).