(2S)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)propan-1-one

C19H26N4O2S2 — CID 7987538

IUPAC(2S)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)propan-1-one
SMILESCCOc1ccccc1Nc1nnc(S[C@@H](C)C(=O)N2CCC(C)CC2)s1
InChIInChI=1S/C19H26N4O2S2/c1-4-25-16-8-6-5-7-15(16)20-18-21-22-19(27-18)26-14(3)17(24)23-11-9-13(2)10-12-23/h5-8,13-14H,4,9-12H2,1-3H3,(H,20,21)/t14-/m0/s1
InChIKeyNWJVCYDTAMFVBC-AWEZNQCLSA-N
MW406.58 g/mol
LogP4.42
Rot. Bonds7

About (2S)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)propan-1-one

(2S)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)propan-1-one (PubChem CID 7987538) has the molecular formula C19H26N4O2S2 and a molecular weight of 406.58 g/mol. Its IUPAC name is (2S)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)propan-1-one.

Molecular Properties

Compound Name(2S)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)propan-1-one
PubChem CID7987538
Molecular FormulaC19H26N4O2S2
Molecular Weight406.58 g/mol
Exact Mass406.15
IUPAC Name(2S)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)propan-1-one
SMILESCCOc1ccccc1Nc1nnc(S[C@@H](C)C(=O)N2CCC(C)CC2)s1
InChIInChI=1S/C19H26N4O2S2/c1-4-25-16-8-6-5-7-15(16)20-18-21-22-19(27-18)26-14(3)17(24)23-11-9-13(2)10-12-23/h5-8,13-14H,4,9-12H2,1-3H3,(H,20,21)/t14-/m0/s1
InChIKeyNWJVCYDTAMFVBC-AWEZNQCLSA-N
XLogP4.42
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.58
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one
CID 2475883
2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)propan-1-one
CID 17391067
2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-pyrimidin-2-ylpropanamide
CID 42931763
1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 2679935
2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide
CID 55418907
2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2402342
N-(2,5-dimethylphenyl)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 46618037
2-[[5-(2-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-morpholin-4-ylpropan-1-one
CID 17406320
(2S)-N-(1,3-benzodioxol-5-yl)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 2589223
2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 2696395
(2R)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
CID 2460022
(2R)-N-(5-chloro-2-methoxyphenyl)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 2589219

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)propan-1-one?
The IUPAC name of (2S)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)propan-1-one (CID 7987538) is (2S)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)propan-1-one.
What is the SMILES notation for (2S)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)propan-1-one?
The canonical SMILES for (2S)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)propan-1-one is CCOc1ccccc1Nc1nnc(S[C@@H](C)C(=O)N2CCC(C)CC2)s1.
What is the InChIKey of (2S)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)propan-1-one?
The InChIKey is NWJVCYDTAMFVBC-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H26N4O2S2/c1-4-25-16-8-6-5-7-15(16)20-18-21-22-19(27-18)26-14(3)17(24)23-11-9-13(2)10-12-23/h5-8,13-14H,4,9-12H2,1-3H3,(H,20,21)/t14-/m0/s1.
What are the key properties of (2S)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)propan-1-one?
(2S)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)propan-1-one has a molecular weight of 406.58 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)propan-1-one is sourced from PubChem (CID 7987538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).