(2S)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one

C16H20N4OS2 — CID 7863146

IUPAC(2S)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
SMILESCc1cccc(Nc2nnc(S[C@@H](C)C(=O)N3CCCC3)s2)c1
InChIInChI=1S/C16H20N4OS2/c1-11-6-5-7-13(10-11)17-15-18-19-16(23-15)22-12(2)14(21)20-8-3-4-9-20/h5-7,10,12H,3-4,8-9H2,1-2H3,(H,17,18)/t12-/m0/s1
InChIKeyPCTGWSHESDGZHH-LBPRGKRZSA-N
MW348.50 g/mol
LogP3.69
Rot. Bonds5

About (2S)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one

(2S)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 7863146) has the molecular formula C16H20N4OS2 and a molecular weight of 348.50 g/mol. Its IUPAC name is (2S)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name(2S)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
PubChem CID7863146
Molecular FormulaC16H20N4OS2
Molecular Weight348.50 g/mol
Exact Mass348.11
IUPAC Name(2S)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
SMILESCc1cccc(Nc2nnc(S[C@@H](C)C(=O)N3CCCC3)s2)c1
InChIInChI=1S/C16H20N4OS2/c1-11-6-5-7-13(10-11)17-15-18-19-16(23-15)22-12(2)14(21)20-8-3-4-9-20/h5-7,10,12H,3-4,8-9H2,1-2H3,(H,17,18)/t12-/m0/s1
InChIKeyPCTGWSHESDGZHH-LBPRGKRZSA-N
XLogP3.69
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.50
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-1-(4-ethylpiperazin-1-yl)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 9221279
2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
CID 51140158
2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-di(propan-2-yl)propanamide
CID 46674855
1-(4-ethylpiperazin-1-yl)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 51190865
(2S)-N-(3-acetylphenyl)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 7377917
(2R)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 8024951
(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
CID 8870290
(2S)-N-ethyl-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylpropanamide
CID 9221271
2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide
CID 3962465
(2S)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methylphenyl)propanamide
CID 7753997
(2S)-N-(furan-2-ylmethyl)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 7863143

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of (2S)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one (CID 7863146) is (2S)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for (2S)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for (2S)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one is Cc1cccc(Nc2nnc(S[C@@H](C)C(=O)N3CCCC3)s2)c1.
What is the InChIKey of (2S)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is PCTGWSHESDGZHH-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H20N4OS2/c1-11-6-5-7-13(10-11)17-15-18-19-16(23-15)22-12(2)14(21)20-8-3-4-9-20/h5-7,10,12H,3-4,8-9H2,1-2H3,(H,17,18)/t12-/m0/s1.
What are the key properties of (2S)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one?
(2S)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 348.50 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 7863146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).