(2S)-N-(3-acetylphenyl)-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide

C21H22N4O2S2 — CID 41101285

IUPAC(2S)-N-(3-acetylphenyl)-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
SMILESCCc1ccc(Nc2nnc(S[C@@H](C)C(=O)Nc3cccc(C(C)=O)c3)s2)cc1
InChIInChI=1S/C21H22N4O2S2/c1-4-15-8-10-17(11-9-15)23-20-24-25-21(29-20)28-14(3)19(27)22-18-7-5-6-16(12-18)13(2)26/h5-12,14H,4H2,1-3H3,(H,22,27)(H,23,24)/t14-/m0/s1
InChIKeyLVQWVZKQRXMQPZ-AWEZNQCLSA-N
MW426.57 g/mol
LogP5.17
Rot. Bonds8

About (2S)-N-(3-acetylphenyl)-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide

(2S)-N-(3-acetylphenyl)-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (PubChem CID 41101285) has the molecular formula C21H22N4O2S2 and a molecular weight of 426.57 g/mol. Its IUPAC name is (2S)-N-(3-acetylphenyl)-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-(3-acetylphenyl)-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
PubChem CID41101285
Molecular FormulaC21H22N4O2S2
Molecular Weight426.57 g/mol
Exact Mass426.12
IUPAC Name(2S)-N-(3-acetylphenyl)-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
SMILESCCc1ccc(Nc2nnc(S[C@@H](C)C(=O)Nc3cccc(C(C)=O)c3)s2)cc1
InChIInChI=1S/C21H22N4O2S2/c1-4-15-8-10-17(11-9-15)23-20-24-25-21(29-20)28-14(3)19(27)22-18-7-5-6-16(12-18)13(2)26/h5-12,14H,4H2,1-3H3,(H,22,27)(H,23,24)/t14-/m0/s1
InChIKeyLVQWVZKQRXMQPZ-AWEZNQCLSA-N
XLogP5.17
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.57
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylpropanamide
CID 2581707
(2R)-N-(3-acetylphenyl)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 8674132
(2S)-N-(3-acetylphenyl)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 7377917
(2R)-N-(3-acetylphenyl)-2-[[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 2340166
N-(4-chlorophenyl)-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 3879773
N-(3-acetylphenyl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 42981138
(2R)-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-phenylpropan-1-one
CID 2581560
(2R)-2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-ethylphenyl)propanamide
CID 2433012
(2S)-N-(3-acetylphenyl)-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 8674513
(2R)-N-(4-ethylphenyl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 7753940
N-(3-acetylphenyl)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 3923924
N-(4-ethylphenyl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 16516140

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-acetylphenyl)-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The IUPAC name of (2S)-N-(3-acetylphenyl)-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (CID 41101285) is (2S)-N-(3-acetylphenyl)-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-(3-acetylphenyl)-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The canonical SMILES for (2S)-N-(3-acetylphenyl)-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide is CCc1ccc(Nc2nnc(S[C@@H](C)C(=O)Nc3cccc(C(C)=O)c3)s2)cc1.
What is the InChIKey of (2S)-N-(3-acetylphenyl)-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The InChIKey is LVQWVZKQRXMQPZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H22N4O2S2/c1-4-15-8-10-17(11-9-15)23-20-24-25-21(29-20)28-14(3)19(27)22-18-7-5-6-16(12-18)13(2)26/h5-12,14H,4H2,1-3H3,(H,22,27)(H,23,24)/t14-/m0/s1.
What are the key properties of (2S)-N-(3-acetylphenyl)-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
(2S)-N-(3-acetylphenyl)-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide has a molecular weight of 426.57 g/mol, XLogP of 5.17, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-acetylphenyl)-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide is sourced from PubChem (CID 41101285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).