(2S)-2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-ethylpiperazin-4-ium-1-yl)propan-1-one

C19H28N5OS2+ — CID 8870290

IUPAC(2S)-2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-ethylpiperazin-4-ium-1-yl)propan-1-one
SMILESCC[NH+]1CCN(C(=O)[C@H](C)Sc2nnc(Nc3ccc(C)c(C)c3)s2)CC1
InChIInChI=1S/C19H27N5OS2/c1-5-23-8-10-24(11-9-23)17(25)15(4)26-19-22-21-18(27-19)20-16-7-6-13(2)14(3)12-16/h6-7,12,15H,5,8-11H2,1-4H3,(H,20,21)/p+1/t15-/m0/s1
InChIKeyKEAJCBRFBDZUMN-HNNXBMFYSA-O
MW406.60 g/mol
LogP2.13
Rot. Bonds6

About (2S)-2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-ethylpiperazin-4-ium-1-yl)propan-1-one

(2S)-2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-ethylpiperazin-4-ium-1-yl)propan-1-one (PubChem CID 8870290) has the molecular formula C19H28N5OS2+ and a molecular weight of 406.60 g/mol. Its IUPAC name is (2S)-2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-ethylpiperazin-4-ium-1-yl)propan-1-one.

Molecular Properties

Compound Name(2S)-2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-ethylpiperazin-4-ium-1-yl)propan-1-one
PubChem CID8870290
Molecular FormulaC19H28N5OS2+
Molecular Weight406.60 g/mol
Exact Mass406.17
IUPAC Name(2S)-2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-ethylpiperazin-4-ium-1-yl)propan-1-one
SMILESCC[NH+]1CCN(C(=O)[C@H](C)Sc2nnc(Nc3ccc(C)c(C)c3)s2)CC1
InChIInChI=1S/C19H27N5OS2/c1-5-23-8-10-24(11-9-23)17(25)15(4)26-19-22-21-18(27-19)20-16-7-6-13(2)14(3)12-16/h6-7,12,15H,5,8-11H2,1-4H3,(H,20,21)/p+1/t15-/m0/s1
InChIKeyKEAJCBRFBDZUMN-HNNXBMFYSA-O
XLogP2.13
TPSA62.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.60
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-1-(4-ethylpiperazin-4-ium-1-yl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 8873982
(2R)-1-(4-ethylpiperazin-1-yl)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 9221279
(2S)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
CID 7863146
(2R)-2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-ethylphenyl)propanamide
CID 2433012
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
N-(cyclopropylcarbamoyl)-2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 46674836
2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)propan-1-one
CID 17391067
(2R)-2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylpropanamide
CID 40705234
1-(4-ethylpiperazin-1-yl)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 51190865
2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
CID 51140158
(2R)-2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 41137951
(2R)-2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-methoxyphenyl)propan-1-one
CID 7754144

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-ethylpiperazin-4-ium-1-yl)propan-1-one?
The IUPAC name of (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) is (2S)-2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-ethylpiperazin-4-ium-1-yl)propan-1-one.
What is the SMILES notation for (2S)-2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-ethylpiperazin-4-ium-1-yl)propan-1-one?
The canonical SMILES for (2S)-2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-ethylpiperazin-4-ium-1-yl)propan-1-one is CC[NH+]1CCN(C(=O)[C@H](C)Sc2nnc(Nc3ccc(C)c(C)c3)s2)CC1.
What is the InChIKey of (2S)-2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-ethylpiperazin-4-ium-1-yl)propan-1-one?
The InChIKey is KEAJCBRFBDZUMN-HNNXBMFYSA-O. The full InChI is InChI=1S/C19H27N5OS2/c1-5-23-8-10-24(11-9-23)17(25)15(4)26-19-22-21-18(27-19)20-16-7-6-13(2)14(3)12-16/h6-7,12,15H,5,8-11H2,1-4H3,(H,20,21)/p+1/t15-/m0/s1.
What are the key properties of (2S)-2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-ethylpiperazin-4-ium-1-yl)propan-1-one?
(2S)-2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-ethylpiperazin-4-ium-1-yl)propan-1-one has a molecular weight of 406.60 g/mol, XLogP of 2.13, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-ethylpiperazin-4-ium-1-yl)propan-1-one is sourced from PubChem (CID 8870290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).