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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Related Compounds

2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-cyanoethyl)-N-phenylacetamide
CID 55375669
(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-cyanoethyl)-N-phenylpropanamide
CID 7756907
N-(2-cyanoethyl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylpropanamide
CID 42975890
N-ethyl-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-phenylpropanamide
CID 84602769
(2S)-N-(2-cyanoethyl)-2-(1-methyltetrazol-5-yl)sulfanyl-N-phenylpropanamide
CID 7786223
(2S)-N-(2-cyanoethyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide
CID 7866721
(2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-ethyl-N-phenylpropanamide
CID 2673747
(2R)-N-(2-cyanoethyl)-N-phenyl-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 7762387
(2S)-2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(2-cyanoethyl)-N-phenylpropanamide
CID 7420219
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-cyanoethyl)-N-phenylpropanamide
CID 42982063
2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-cyanoethyl)-N-(4-methylphenyl)propanamide
CID 55541344
(2S)-N-(2-cyanoethyl)-N-phenyl-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide
CID 7680519

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).