(2S)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone

C21H22N4O2S2 — CID 25334179

IUPAC(2S)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone
SMILESCOc1ccc(Nc2nnc(S[C@H](C(=O)N3CCCC3)c3ccccc3)s2)cc1
InChIInChI=1S/C21H22N4O2S2/c1-27-17-11-9-16(10-12-17)22-20-23-24-21(29-20)28-18(15-7-3-2-4-8-15)19(26)25-13-5-6-14-25/h2-4,7-12,18H,5-6,13-14H2,1H3,(H,22,23)/t18-/m0/s1
InChIKeyNCOCMFCJOSEGIX-SFHVURJKSA-N
MW426.57 g/mol
LogP4.75
Rot. Bonds7

About (2S)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone

(2S)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone (PubChem CID 25334179) has the molecular formula C21H22N4O2S2 and a molecular weight of 426.57 g/mol. Its IUPAC name is (2S)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name(2S)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone
PubChem CID25334179
Molecular FormulaC21H22N4O2S2
Molecular Weight426.57 g/mol
Exact Mass426.12
IUPAC Name(2S)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone
SMILESCOc1ccc(Nc2nnc(S[C@H](C(=O)N3CCCC3)c3ccccc3)s2)cc1
InChIInChI=1S/C21H22N4O2S2/c1-27-17-11-9-16(10-12-17)22-20-23-24-21(29-20)28-18(15-7-3-2-4-8-15)19(26)25-13-5-6-14-25/h2-4,7-12,18H,5-6,13-14H2,1H3,(H,22,23)/t18-/m0/s1
InChIKeyNCOCMFCJOSEGIX-SFHVURJKSA-N
XLogP4.75
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.57
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
CID 51140158
(2R)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone
CID 7698603
2-phenyl-1-piperidin-1-yl-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 48914975
(2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-phenyl-1-piperidin-1-ylethanone
CID 7698608
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 42901832
2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 2617504
(2R)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenyl-1-piperidin-1-ylethanone
CID 7715733
1-[2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]imidazolidin-2-one
CID 18091387
(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-2-phenyl-1-pyrrolidin-1-ylethanone
CID 7696703
2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone
CID 2617372
2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-2-phenyl-1-piperidin-1-ylethanone
CID 60601392
N-(2-oxo-2-pyrrolidin-1-ylethyl)-2-[[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 55525163

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone?
The IUPAC name of (2S)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone (CID 25334179) is (2S)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for (2S)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone?
The canonical SMILES for (2S)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone is COc1ccc(Nc2nnc(S[C@H](C(=O)N3CCCC3)c3ccccc3)s2)cc1.
What is the InChIKey of (2S)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone?
The InChIKey is NCOCMFCJOSEGIX-SFHVURJKSA-N. The full InChI is InChI=1S/C21H22N4O2S2/c1-27-17-11-9-16(10-12-17)22-20-23-24-21(29-20)28-18(15-7-3-2-4-8-15)19(26)25-13-5-6-14-25/h2-4,7-12,18H,5-6,13-14H2,1H3,(H,22,23)/t18-/m0/s1.
What are the key properties of (2S)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone?
(2S)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone has a molecular weight of 426.57 g/mol, XLogP of 4.75, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 25334179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).