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

C16H20N4O3S2 — CID 8007692

IUPACN-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide
SMILESCCCC(=O)Nc1nnc(SCC(=O)Nc2ccc(OCC)cc2)s1
InChIInChI=1S/C16H20N4O3S2/c1-3-5-13(21)18-15-19-20-16(25-15)24-10-14(22)17-11-6-8-12(9-7-11)23-4-2/h6-9H,3-5,10H2,1-2H3,(H,17,22)(H,18,19,21)
InChIKeyUFIKOQSKFSQFAM-UHFFFAOYSA-N
MW380.50 g/mol
LogP3.41
Rot. Bonds9

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

N-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide (PubChem CID 8007692) has the molecular formula C16H20N4O3S2 and a molecular weight of 380.50 g/mol. Its IUPAC name is N-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide.

Molecular Properties

Compound NameN-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide
PubChem CID8007692
Molecular FormulaC16H20N4O3S2
Molecular Weight380.50 g/mol
Exact Mass380.10
IUPAC NameN-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide
SMILESCCCC(=O)Nc1nnc(SCC(=O)Nc2ccc(OCC)cc2)s1
InChIInChI=1S/C16H20N4O3S2/c1-3-5-13(21)18-15-19-20-16(25-15)24-10-14(22)17-11-6-8-12(9-7-11)23-4-2/h6-9H,3-5,10H2,1-2H3,(H,17,22)(H,18,19,21)
InChIKeyUFIKOQSKFSQFAM-UHFFFAOYSA-N
XLogP3.41
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.50
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide?
The IUPAC name of N-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide (CID 8007692) is N-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide.
What is the SMILES notation for N-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide?
The canonical SMILES for N-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide is CCCC(=O)Nc1nnc(SCC(=O)Nc2ccc(OCC)cc2)s1.
What is the InChIKey of N-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide?
The InChIKey is UFIKOQSKFSQFAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3S2/c1-3-5-13(21)18-15-19-20-16(25-15)24-10-14(22)17-11-6-8-12(9-7-11)23-4-2/h6-9H,3-5,10H2,1-2H3,(H,17,22)(H,18,19,21).
What are the key properties of N-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide?
N-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide has a molecular weight of 380.50 g/mol, XLogP of 3.41, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide is sourced from PubChem (CID 8007692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).