2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-cyanoethyl)-N-(4-methylphenyl)propanamide

C20H23N5O2S2 — CID 55541344

IUPAC2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-cyanoethyl)-N-(4-methylphenyl)propanamide
SMILESCC(=O)N(c1nnc(SC(C)C(=O)N(CCC#N)c2ccc(C)cc2)s1)C1CC1
InChIInChI=1S/C20H23N5O2S2/c1-13-5-7-16(8-6-13)24(12-4-11-21)18(27)14(2)28-20-23-22-19(29-20)25(15(3)26)17-9-10-17/h5-8,14,17H,4,9-10,12H2,1-3H3
InChIKeyKRSJOSQUSFJXPN-UHFFFAOYSA-N
MW429.57 g/mol
LogP3.79
Rot. Bonds8

About 2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-cyanoethyl)-N-(4-methylphenyl)propanamide

2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-cyanoethyl)-N-(4-methylphenyl)propanamide (PubChem CID 55541344) has the molecular formula C20H23N5O2S2 and a molecular weight of 429.57 g/mol. Its IUPAC name is 2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-cyanoethyl)-N-(4-methylphenyl)propanamide.

Molecular Properties

Compound Name2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-cyanoethyl)-N-(4-methylphenyl)propanamide
PubChem CID55541344
Molecular FormulaC20H23N5O2S2
Molecular Weight429.57 g/mol
Exact Mass429.13
IUPAC Name2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-cyanoethyl)-N-(4-methylphenyl)propanamide
SMILESCC(=O)N(c1nnc(SC(C)C(=O)N(CCC#N)c2ccc(C)cc2)s1)C1CC1
InChIInChI=1S/C20H23N5O2S2/c1-13-5-7-16(8-6-13)24(12-4-11-21)18(27)14(2)28-20-23-22-19(29-20)25(15(3)26)17-9-10-17/h5-8,14,17H,4,9-10,12H2,1-3H3
InChIKeyKRSJOSQUSFJXPN-UHFFFAOYSA-N
XLogP3.79
TPSA90.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.57
LogP ≤ 53.79
H-Bond Donors ≤ 50
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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Related Compounds

N-(2-cyanoethyl)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-(4-methylphenyl)propanamide
CID 122135803
2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-cyclohexyl-N-methylpropanamide
CID 51339511
N-(2-cyanoethyl)-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)propanamide
CID 55562611
2-(4-acetamidophenyl)sulfanyl-N-(2-cyanoethyl)-N-(4-methylphenyl)propanamide
CID 55526090
2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-cyanoethyl)-N-phenylpropanamide
CID 43030009
2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-cyclohexylpropanamide
CID 51339481
N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]propanamide
CID 112810702
2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methyl-N-phenylpropanamide
CID 18197291
2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(4-methylphenyl)methyl]-N-propylacetamide
CID 32670002
N-(2-cyanoethyl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylpropanamide
CID 42975890
(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-cyanoethyl)-N-phenylpropanamide
CID 7756907
N-(2-cyanoethyl)-2-(3-methoxyphenyl)sulfanyl-N-(4-methylphenyl)propanamide
CID 75692406

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-cyanoethyl)-N-(4-methylphenyl)propanamide?
The IUPAC name of 2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-cyanoethyl)-N-(4-methylphenyl)propanamide (CID 55541344) is 2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-cyanoethyl)-N-(4-methylphenyl)propanamide.
What is the SMILES notation for 2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-cyanoethyl)-N-(4-methylphenyl)propanamide?
The canonical SMILES for 2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-cyanoethyl)-N-(4-methylphenyl)propanamide is CC(=O)N(c1nnc(SC(C)C(=O)N(CCC#N)c2ccc(C)cc2)s1)C1CC1.
What is the InChIKey of 2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-cyanoethyl)-N-(4-methylphenyl)propanamide?
The InChIKey is KRSJOSQUSFJXPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O2S2/c1-13-5-7-16(8-6-13)24(12-4-11-21)18(27)14(2)28-20-23-22-19(29-20)25(15(3)26)17-9-10-17/h5-8,14,17H,4,9-10,12H2,1-3H3.
What are the key properties of 2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-cyanoethyl)-N-(4-methylphenyl)propanamide?
2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-cyanoethyl)-N-(4-methylphenyl)propanamide has a molecular weight of 429.57 g/mol, XLogP of 3.79, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-cyanoethyl)-N-(4-methylphenyl)propanamide is sourced from PubChem (CID 55541344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).