(2S)-N-ethyl-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylpropanamide

C20H22N4OS2 — CID 9221271

IUPAC(2S)-N-ethyl-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylpropanamide
SMILESCCN(C(=O)[C@H](C)Sc1nnc(Nc2cccc(C)c2)s1)c1ccccc1
InChIInChI=1S/C20H22N4OS2/c1-4-24(17-11-6-5-7-12-17)18(25)15(3)26-20-23-22-19(27-20)21-16-10-8-9-14(2)13-16/h5-13,15H,4H2,1-3H3,(H,21,22)/t15-/m0/s1
InChIKeyBIJSZTIYJUVGKC-HNNXBMFYSA-N
MW398.56 g/mol
LogP5.12
Rot. Bonds7

About (2S)-N-ethyl-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylpropanamide

(2S)-N-ethyl-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylpropanamide (PubChem CID 9221271) has the molecular formula C20H22N4OS2 and a molecular weight of 398.56 g/mol. Its IUPAC name is (2S)-N-ethyl-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-ethyl-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylpropanamide
PubChem CID9221271
Molecular FormulaC20H22N4OS2
Molecular Weight398.56 g/mol
Exact Mass398.12
IUPAC Name(2S)-N-ethyl-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylpropanamide
SMILESCCN(C(=O)[C@H](C)Sc1nnc(Nc2cccc(C)c2)s1)c1ccccc1
InChIInChI=1S/C20H22N4OS2/c1-4-24(17-11-6-5-7-12-17)18(25)15(3)26-20-23-22-19(27-20)21-16-10-8-9-14(2)13-16/h5-13,15H,4H2,1-3H3,(H,21,22)/t15-/m0/s1
InChIKeyBIJSZTIYJUVGKC-HNNXBMFYSA-N
XLogP5.12
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.56
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-di(propan-2-yl)propanamide
CID 46674855
(2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-ethyl-N-phenylpropanamide
CID 2673747
N-ethyl-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-phenylpropanamide
CID 84602769
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N,N-dimethylpropanamide
CID 51209365
(2R)-1-(4-ethylpiperazin-1-yl)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 9221279
(2S)-N-(furan-2-ylmethyl)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 7863143
(2S)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
CID 7863146
(2S)-N-(3-acetylphenyl)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 7377917
ethyl 2-[[5-(3-bromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate
CID 60600433
(2S)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methylphenyl)propanamide
CID 7753997
(2R)-N-(2-methoxyphenyl)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 9221256
(2S)-N-(2-methoxyphenyl)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 9221255

Frequently Asked Questions

What is the IUPAC name of (2S)-N-ethyl-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylpropanamide?
The IUPAC name of (2S)-N-ethyl-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylpropanamide (CID 9221271) is (2S)-N-ethyl-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylpropanamide.
What is the SMILES notation for (2S)-N-ethyl-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylpropanamide?
The canonical SMILES for (2S)-N-ethyl-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylpropanamide is CCN(C(=O)[C@H](C)Sc1nnc(Nc2cccc(C)c2)s1)c1ccccc1.
What is the InChIKey of (2S)-N-ethyl-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylpropanamide?
The InChIKey is BIJSZTIYJUVGKC-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H22N4OS2/c1-4-24(17-11-6-5-7-12-17)18(25)15(3)26-20-23-22-19(27-20)21-16-10-8-9-14(2)13-16/h5-13,15H,4H2,1-3H3,(H,21,22)/t15-/m0/s1.
What are the key properties of (2S)-N-ethyl-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylpropanamide?
(2S)-N-ethyl-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylpropanamide has a molecular weight of 398.56 g/mol, XLogP of 5.12, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-ethyl-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylpropanamide is sourced from PubChem (CID 9221271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).