2-[[5-[2-[1-[4-(2-methylpropyl)phenyl]ethylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide

C21H30N4O2S3 — CID 42987920

IUPAC2-[[5-[2-[1-[4-(2-methylpropyl)phenyl]ethylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide
SMILESCCCNC(=O)CSc1nnc(SCC(=O)NC(C)c2ccc(CC(C)C)cc2)s1
InChIInChI=1S/C21H30N4O2S3/c1-5-10-22-18(26)12-28-20-24-25-21(30-20)29-13-19(27)23-15(4)17-8-6-16(7-9-17)11-14(2)3/h6-9,14-15H,5,10-13H2,1-4H3,(H,22,26)(H,23,27)
InChIKeyHWFZSMGXRXCVKW-UHFFFAOYSA-N
MW466.70 g/mol
LogP4.32
Rot. Bonds12

About 2-[[5-[2-[1-[4-(2-methylpropyl)phenyl]ethylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide

2-[[5-[2-[1-[4-(2-methylpropyl)phenyl]ethylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide (PubChem CID 42987920) has the molecular formula C21H30N4O2S3 and a molecular weight of 466.70 g/mol. Its IUPAC name is 2-[[5-[2-[1-[4-(2-methylpropyl)phenyl]ethylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide.

Molecular Properties

Compound Name2-[[5-[2-[1-[4-(2-methylpropyl)phenyl]ethylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide
PubChem CID42987920
Molecular FormulaC21H30N4O2S3
Molecular Weight466.70 g/mol
Exact Mass466.15
IUPAC Name2-[[5-[2-[1-[4-(2-methylpropyl)phenyl]ethylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide
SMILESCCCNC(=O)CSc1nnc(SCC(=O)NC(C)c2ccc(CC(C)C)cc2)s1
InChIInChI=1S/C21H30N4O2S3/c1-5-10-22-18(26)12-28-20-24-25-21(30-20)29-13-19(27)23-15(4)17-8-6-16(7-9-17)11-14(2)3/h6-9,14-15H,5,10-13H2,1-4H3,(H,22,26)(H,23,27)
InChIKeyHWFZSMGXRXCVKW-UHFFFAOYSA-N
XLogP4.32
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.70
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(1R)-1-(4-ethylphenyl)ethyl]acetamide
CID 8632074
N-[1-(4-chlorophenyl)ethyl]-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 78811979
(2S)-2-[[5-[2-oxo-2-(propylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylpropanamide
CID 9376626
2-[1-[4-(2-methylpropyl)phenyl]ethylamino]-N-propylacetamide
CID 43400934
2-[[5-[2-[[(4-methylphenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide
CID 46825279
(2R)-2-[[5-[2-oxo-2-(propylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propan-2-ylpropanamide
CID 9376594
2-[[5-[2-oxo-2-(propylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-phenylethyl)propanamide
CID 55421644
2-[[5-[2-[di(butan-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide
CID 18279675
2-[[5-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide
CID 9376596
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(1R)-1-(4-ethylphenyl)ethyl]acetamide
CID 9327039
(2R)-N-methyl-2-[[5-[2-oxo-2-(propylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 9376573
2-[[5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide
CID 18129243

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[2-[1-[4-(2-methylpropyl)phenyl]ethylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide?
The IUPAC name of 2-[[5-[2-[1-[4-(2-methylpropyl)phenyl]ethylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide (CID 42987920) is 2-[[5-[2-[1-[4-(2-methylpropyl)phenyl]ethylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide.
What is the SMILES notation for 2-[[5-[2-[1-[4-(2-methylpropyl)phenyl]ethylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide?
The canonical SMILES for 2-[[5-[2-[1-[4-(2-methylpropyl)phenyl]ethylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide is CCCNC(=O)CSc1nnc(SCC(=O)NC(C)c2ccc(CC(C)C)cc2)s1.
What is the InChIKey of 2-[[5-[2-[1-[4-(2-methylpropyl)phenyl]ethylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide?
The InChIKey is HWFZSMGXRXCVKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O2S3/c1-5-10-22-18(26)12-28-20-24-25-21(30-20)29-13-19(27)23-15(4)17-8-6-16(7-9-17)11-14(2)3/h6-9,14-15H,5,10-13H2,1-4H3,(H,22,26)(H,23,27).
What are the key properties of 2-[[5-[2-[1-[4-(2-methylpropyl)phenyl]ethylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide?
2-[[5-[2-[1-[4-(2-methylpropyl)phenyl]ethylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide has a molecular weight of 466.70 g/mol, XLogP of 4.32, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[2-[1-[4-(2-methylpropyl)phenyl]ethylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide is sourced from PubChem (CID 42987920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).