2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-cyanoethyl)-N-phenylpropanamide

C18H22N4OS3 — CID 43030009

IUPAC2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-cyanoethyl)-N-phenylpropanamide
SMILESCCCCSc1nnc(SC(C)C(=O)N(CCC#N)c2ccccc2)s1
InChIInChI=1S/C18H22N4OS3/c1-3-4-13-24-17-20-21-18(26-17)25-14(2)16(23)22(12-8-11-19)15-9-6-5-7-10-15/h5-7,9-10,14H,3-4,8,12-13H2,1-2H3
InChIKeyNCAGOXBAGPQYLQ-UHFFFAOYSA-N
MW406.60 g/mol
LogP4.86
Rot. Bonds10

About 2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-cyanoethyl)-N-phenylpropanamide

2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-cyanoethyl)-N-phenylpropanamide (PubChem CID 43030009) has the molecular formula C18H22N4OS3 and a molecular weight of 406.60 g/mol. Its IUPAC name is 2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-cyanoethyl)-N-phenylpropanamide.

Molecular Properties

Compound Name2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-cyanoethyl)-N-phenylpropanamide
PubChem CID43030009
Molecular FormulaC18H22N4OS3
Molecular Weight406.60 g/mol
Exact Mass406.10
IUPAC Name2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-cyanoethyl)-N-phenylpropanamide
SMILESCCCCSc1nnc(SC(C)C(=O)N(CCC#N)c2ccccc2)s1
InChIInChI=1S/C18H22N4OS3/c1-3-4-13-24-17-20-21-18(26-17)25-14(2)16(23)22(12-8-11-19)15-9-6-5-7-10-15/h5-7,9-10,14H,3-4,8,12-13H2,1-2H3
InChIKeyNCAGOXBAGPQYLQ-UHFFFAOYSA-N
XLogP4.86
TPSA69.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.60
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-cyanoethyl)-N-phenylpropanamide?
The IUPAC name of 2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-cyanoethyl)-N-phenylpropanamide (CID 43030009) is 2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-cyanoethyl)-N-phenylpropanamide.
What is the SMILES notation for 2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-cyanoethyl)-N-phenylpropanamide?
The canonical SMILES for 2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-cyanoethyl)-N-phenylpropanamide is CCCCSc1nnc(SC(C)C(=O)N(CCC#N)c2ccccc2)s1.
What is the InChIKey of 2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-cyanoethyl)-N-phenylpropanamide?
The InChIKey is NCAGOXBAGPQYLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4OS3/c1-3-4-13-24-17-20-21-18(26-17)25-14(2)16(23)22(12-8-11-19)15-9-6-5-7-10-15/h5-7,9-10,14H,3-4,8,12-13H2,1-2H3.
What are the key properties of 2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-cyanoethyl)-N-phenylpropanamide?
2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-cyanoethyl)-N-phenylpropanamide has a molecular weight of 406.60 g/mol, XLogP of 4.86, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-cyanoethyl)-N-phenylpropanamide is sourced from PubChem (CID 43030009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).