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

C17H21N5O2S2 — CID 42975890

IUPACN-(2-cyanoethyl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylpropanamide
SMILESCOCCNc1nnc(SC(C)C(=O)N(CCC#N)c2ccccc2)s1
InChIInChI=1S/C17H21N5O2S2/c1-13(25-17-21-20-16(26-17)19-10-12-24-2)15(23)22(11-6-9-18)14-7-4-3-5-8-14/h3-5,7-8,13H,6,10-12H2,1-2H3,(H,19,20)
InChIKeyZHEBEDLVZPOOLQ-UHFFFAOYSA-N
MW391.52 g/mol
LogP3.02
Rot. Bonds10

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

N-(2-cyanoethyl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylpropanamide (PubChem CID 42975890) has the molecular formula C17H21N5O2S2 and a molecular weight of 391.52 g/mol. Its IUPAC name is N-(2-cyanoethyl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylpropanamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylpropanamide
PubChem CID42975890
Molecular FormulaC17H21N5O2S2
Molecular Weight391.52 g/mol
Exact Mass391.11
IUPAC NameN-(2-cyanoethyl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylpropanamide
SMILESCOCCNc1nnc(SC(C)C(=O)N(CCC#N)c2ccccc2)s1
InChIInChI=1S/C17H21N5O2S2/c1-13(25-17-21-20-16(26-17)19-10-12-24-2)15(23)22(11-6-9-18)14-7-4-3-5-8-14/h3-5,7-8,13H,6,10-12H2,1-2H3,(H,19,20)
InChIKeyZHEBEDLVZPOOLQ-UHFFFAOYSA-N
XLogP3.02
TPSA91.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-phenylpropanamide
CID 43030009
(2S)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylpropanamide
CID 7969419
(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-cyanoethyl)-N-phenylpropanamide
CID 7756907
(2S)-N-(3-cyanophenyl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 7485182
(2S)-N-(2-cyanoethyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide
CID 7866721
(2S)-1-(4-bromophenyl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 7969447
N-tert-butyl-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 46672263
(2R)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 7965327
(2S)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 7965329
(2S)-N-(2-cyanoethyl)-2-(1-methyltetrazol-5-yl)sulfanyl-N-phenylpropanamide
CID 7786223
4-[[(2S)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]amino]benzamide
CID 7485197
(2R)-N-(4-bromophenyl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 30119042

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylpropanamide?
The IUPAC name of N-(2-cyanoethyl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylpropanamide (CID 42975890) is N-(2-cyanoethyl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylpropanamide.
What is the SMILES notation for N-(2-cyanoethyl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylpropanamide?
The canonical SMILES for N-(2-cyanoethyl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylpropanamide is COCCNc1nnc(SC(C)C(=O)N(CCC#N)c2ccccc2)s1.
What is the InChIKey of N-(2-cyanoethyl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylpropanamide?
The InChIKey is ZHEBEDLVZPOOLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O2S2/c1-13(25-17-21-20-16(26-17)19-10-12-24-2)15(23)22(11-6-9-18)14-7-4-3-5-8-14/h3-5,7-8,13H,6,10-12H2,1-2H3,(H,19,20).
What are the key properties of N-(2-cyanoethyl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylpropanamide?
N-(2-cyanoethyl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylpropanamide has a molecular weight of 391.52 g/mol, XLogP of 3.02, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylpropanamide is sourced from PubChem (CID 42975890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).