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

C18H25N5OS2 — CID 9221279

IUPAC(2R)-1-(4-ethylpiperazin-1-yl)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
SMILESCCN1CCN(C(=O)[C@@H](C)Sc2nnc(Nc3cccc(C)c3)s2)CC1
InChIInChI=1S/C18H25N5OS2/c1-4-22-8-10-23(11-9-22)16(24)14(3)25-18-21-20-17(26-18)19-15-7-5-6-13(2)12-15/h5-7,12,14H,4,8-11H2,1-3H3,(H,19,20)/t14-/m1/s1
InChIKeyJDMNVFJPBGEJEU-CQSZACIVSA-N
MW391.57 g/mol
LogP3.23
Rot. Bonds6

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

(2R)-1-(4-ethylpiperazin-1-yl)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one (PubChem CID 9221279) has the molecular formula C18H25N5OS2 and a molecular weight of 391.57 g/mol. Its IUPAC name is (2R)-1-(4-ethylpiperazin-1-yl)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one.

Molecular Properties

Compound Name(2R)-1-(4-ethylpiperazin-1-yl)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
PubChem CID9221279
Molecular FormulaC18H25N5OS2
Molecular Weight391.57 g/mol
Exact Mass391.15
IUPAC Name(2R)-1-(4-ethylpiperazin-1-yl)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
SMILESCCN1CCN(C(=O)[C@@H](C)Sc2nnc(Nc3cccc(C)c3)s2)CC1
InChIInChI=1S/C18H25N5OS2/c1-4-22-8-10-23(11-9-22)16(24)14(3)25-18-21-20-17(26-18)19-15-7-5-6-13(2)12-15/h5-7,12,14H,4,8-11H2,1-3H3,(H,19,20)/t14-/m1/s1
InChIKeyJDMNVFJPBGEJEU-CQSZACIVSA-N
XLogP3.23
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.57
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 7863146
(2S)-2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 9327407
2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-di(propan-2-yl)propanamide
CID 46674855
(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
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N-(1-ethylpiperidin-4-yl)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
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(2S)-N-ethyl-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylpropanamide
CID 9221271
(2S)-N-(3-acetylphenyl)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 7377917
2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 78763341
ethyl 2-[[5-(3-bromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate
CID 60600433
(2R)-N-[2-(4-fluorophenyl)ethyl]-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
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Frequently Asked Questions

What is the IUPAC name of (2R)-1-(4-ethylpiperazin-1-yl)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one?
The IUPAC name of (2R)-1-(4-ethylpiperazin-1-yl)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one (CID 9221279) is (2R)-1-(4-ethylpiperazin-1-yl)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one.
What is the SMILES notation for (2R)-1-(4-ethylpiperazin-1-yl)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one?
The canonical SMILES for (2R)-1-(4-ethylpiperazin-1-yl)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one is CCN1CCN(C(=O)[C@@H](C)Sc2nnc(Nc3cccc(C)c3)s2)CC1.
What is the InChIKey of (2R)-1-(4-ethylpiperazin-1-yl)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one?
The InChIKey is JDMNVFJPBGEJEU-CQSZACIVSA-N. The full InChI is InChI=1S/C18H25N5OS2/c1-4-22-8-10-23(11-9-22)16(24)14(3)25-18-21-20-17(26-18)19-15-7-5-6-13(2)12-15/h5-7,12,14H,4,8-11H2,1-3H3,(H,19,20)/t14-/m1/s1.
What are the key properties of (2R)-1-(4-ethylpiperazin-1-yl)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one?
(2R)-1-(4-ethylpiperazin-1-yl)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one has a molecular weight of 391.57 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(4-ethylpiperazin-1-yl)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one is sourced from PubChem (CID 9221279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).