2-[[5-[(2R)-1-(4-ethylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide

C16H28N5O2S3+ — CID 9376492

IUPAC2-[[5-[(2R)-1-(4-ethylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide
SMILESCCCNC(=O)CSc1nnc(S[C@H](C)C(=O)N2CC[NH+](CC)CC2)s1
InChIInChI=1S/C16H27N5O2S3/c1-4-6-17-13(22)11-24-15-18-19-16(26-15)25-12(3)14(23)21-9-7-20(5-2)8-10-21/h12H,4-11H2,1-3H3,(H,17,22)/p+1/t12-/m1/s1
InChIKeyMFSGXUNVROEPLY-GFCCVEGCSA-O
MW418.63 g/mol
LogP0.38
Rot. Bonds9

About 2-[[5-[(2R)-1-(4-ethylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide

2-[[5-[(2R)-1-(4-ethylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide (PubChem CID 9376492) has the molecular formula C16H28N5O2S3+ and a molecular weight of 418.63 g/mol. Its IUPAC name is 2-[[5-[(2R)-1-(4-ethylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide.

Molecular Properties

Compound Name2-[[5-[(2R)-1-(4-ethylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide
PubChem CID9376492
Molecular FormulaC16H28N5O2S3+
Molecular Weight418.63 g/mol
Exact Mass418.14
IUPAC Name2-[[5-[(2R)-1-(4-ethylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide
SMILESCCCNC(=O)CSc1nnc(S[C@H](C)C(=O)N2CC[NH+](CC)CC2)s1
InChIInChI=1S/C16H27N5O2S3/c1-4-6-17-13(22)11-24-15-18-19-16(26-15)25-12(3)14(23)21-9-7-20(5-2)8-10-21/h12H,4-11H2,1-3H3,(H,17,22)/p+1/t12-/m1/s1
InChIKeyMFSGXUNVROEPLY-GFCCVEGCSA-O
XLogP0.38
TPSA79.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.63
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[5-[(2R)-1-(4-ethylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide with MolForge

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Related Compounds

(2S)-2-[[5-[2-oxo-2-(propylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylpropanamide
CID 9376626
ethyl 1-[2-[[5-[2-oxo-2-(propylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]piperidine-4-carboxylate
CID 55322902
(2R)-N-methyl-2-[[5-[2-oxo-2-(propylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 9376573
(2R)-2-[[5-[2-oxo-2-(propylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propan-2-ylpropanamide
CID 9376594
(2R)-1-(4-ethylpiperazin-4-ium-1-yl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 8873982
(2S)-2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-ethylpiperazin-4-ium-1-yl)propan-1-one
CID 8870290
2-[[5-[2-oxo-2-(propylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-phenylethyl)propanamide
CID 55421644
methyl 2-[[5-[2-oxo-2-(propylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]butanoate
CID 24576236
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-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide
CID 9376392
N-(2,5-dimethylphenyl)-2-[[5-[2-oxo-2-(propylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 46624646

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(2R)-1-(4-ethylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide?
The IUPAC name of 2-[[5-[(2R)-1-(4-ethylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide (CID 9376492) is 2-[[5-[(2R)-1-(4-ethylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide.
What is the SMILES notation for 2-[[5-[(2R)-1-(4-ethylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide?
The canonical SMILES for 2-[[5-[(2R)-1-(4-ethylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide is CCCNC(=O)CSc1nnc(S[C@H](C)C(=O)N2CC[NH+](CC)CC2)s1.
What is the InChIKey of 2-[[5-[(2R)-1-(4-ethylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide?
The InChIKey is MFSGXUNVROEPLY-GFCCVEGCSA-O. The full InChI is InChI=1S/C16H27N5O2S3/c1-4-6-17-13(22)11-24-15-18-19-16(26-15)25-12(3)14(23)21-9-7-20(5-2)8-10-21/h12H,4-11H2,1-3H3,(H,17,22)/p+1/t12-/m1/s1.
What are the key properties of 2-[[5-[(2R)-1-(4-ethylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide?
2-[[5-[(2R)-1-(4-ethylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide has a molecular weight of 418.63 g/mol, XLogP of 0.38, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(2R)-1-(4-ethylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide is sourced from PubChem (CID 9376492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).