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

C18H26N5OS2+ — CID 8873982

IUPAC(2R)-1-(4-ethylpiperazin-4-ium-1-yl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
SMILESCC[NH+]1CCN(C(=O)[C@@H](C)Sc2nnc(Nc3ccc(C)cc3)s2)CC1
InChIInChI=1S/C18H25N5OS2/c1-4-22-9-11-23(12-10-22)16(24)14(3)25-18-21-20-17(26-18)19-15-7-5-13(2)6-8-15/h5-8,14H,4,9-12H2,1-3H3,(H,19,20)/p+1/t14-/m1/s1
InChIKeyBXOZSCDKJBVVNV-CQSZACIVSA-O
MW392.57 g/mol
LogP1.82
Rot. Bonds6

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

(2R)-1-(4-ethylpiperazin-4-ium-1-yl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one (PubChem CID 8873982) has the molecular formula C18H26N5OS2+ and a molecular weight of 392.57 g/mol. Its IUPAC name is (2R)-1-(4-ethylpiperazin-4-ium-1-yl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one.

Molecular Properties

Compound Name(2R)-1-(4-ethylpiperazin-4-ium-1-yl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
PubChem CID8873982
Molecular FormulaC18H26N5OS2+
Molecular Weight392.57 g/mol
Exact Mass392.16
IUPAC Name(2R)-1-(4-ethylpiperazin-4-ium-1-yl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
SMILESCC[NH+]1CCN(C(=O)[C@@H](C)Sc2nnc(Nc3ccc(C)cc3)s2)CC1
InChIInChI=1S/C18H25N5OS2/c1-4-22-9-11-23(12-10-22)16(24)14(3)25-18-21-20-17(26-18)19-15-7-5-13(2)6-8-15/h5-8,14H,4,9-12H2,1-3H3,(H,19,20)/p+1/t14-/m1/s1
InChIKeyBXOZSCDKJBVVNV-CQSZACIVSA-O
XLogP1.82
TPSA62.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.57
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(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-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)propan-1-one
CID 17391067
2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
CID 51140158
(2R)-1-(4-ethylpiperazin-1-yl)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 9221279
(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 11914800
(2S)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
CID 7863146
(2S)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 2106088
2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 4603468
(2R)-1-(2,3-dihydroindol-1-yl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 7754274
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-[(2R)-butan-2-yl]-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2696028
N-[(2S)-butan-2-yl]-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2696029

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(4-ethylpiperazin-4-ium-1-yl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one?
The IUPAC name of (2R)-1-(4-ethylpiperazin-4-ium-1-yl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one (CID 8873982) is (2R)-1-(4-ethylpiperazin-4-ium-1-yl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one.
What is the SMILES notation for (2R)-1-(4-ethylpiperazin-4-ium-1-yl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one?
The canonical SMILES for (2R)-1-(4-ethylpiperazin-4-ium-1-yl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one is CC[NH+]1CCN(C(=O)[C@@H](C)Sc2nnc(Nc3ccc(C)cc3)s2)CC1.
What is the InChIKey of (2R)-1-(4-ethylpiperazin-4-ium-1-yl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one?
The InChIKey is BXOZSCDKJBVVNV-CQSZACIVSA-O. The full InChI is InChI=1S/C18H25N5OS2/c1-4-22-9-11-23(12-10-22)16(24)14(3)25-18-21-20-17(26-18)19-15-7-5-13(2)6-8-15/h5-8,14H,4,9-12H2,1-3H3,(H,19,20)/p+1/t14-/m1/s1.
What are the key properties of (2R)-1-(4-ethylpiperazin-4-ium-1-yl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one?
(2R)-1-(4-ethylpiperazin-4-ium-1-yl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one has a molecular weight of 392.57 g/mol, XLogP of 1.82, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(4-ethylpiperazin-4-ium-1-yl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one is sourced from PubChem (CID 8873982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).