(2R)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1,2-bis(4-methylphenyl)ethanone

C21H23N3O2S2 — CID 7485153

IUPAC(2R)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1,2-bis(4-methylphenyl)ethanone
SMILESCOCCNc1nnc(S[C@@H](C(=O)c2ccc(C)cc2)c2ccc(C)cc2)s1
InChIInChI=1S/C21H23N3O2S2/c1-14-4-8-16(9-5-14)18(25)19(17-10-6-15(2)7-11-17)27-21-24-23-20(28-21)22-12-13-26-3/h4-11,19H,12-13H2,1-3H3,(H,22,23)/t19-/m1/s1
InChIKeyQPGBVDPRIGLWBY-LJQANCHMSA-N
MW413.57 g/mol
LogP4.93
Rot. Bonds9

About (2R)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1,2-bis(4-methylphenyl)ethanone

(2R)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1,2-bis(4-methylphenyl)ethanone (PubChem CID 7485153) has the molecular formula C21H23N3O2S2 and a molecular weight of 413.57 g/mol. Its IUPAC name is (2R)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1,2-bis(4-methylphenyl)ethanone.

Molecular Properties

Compound Name(2R)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1,2-bis(4-methylphenyl)ethanone
PubChem CID7485153
Molecular FormulaC21H23N3O2S2
Molecular Weight413.57 g/mol
Exact Mass413.12
IUPAC Name(2R)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1,2-bis(4-methylphenyl)ethanone
SMILESCOCCNc1nnc(S[C@@H](C(=O)c2ccc(C)cc2)c2ccc(C)cc2)s1
InChIInChI=1S/C21H23N3O2S2/c1-14-4-8-16(9-5-14)18(25)19(17-10-6-15(2)7-11-17)27-21-24-23-20(28-21)22-12-13-26-3/h4-11,19H,12-13H2,1-3H3,(H,22,23)/t19-/m1/s1
InChIKeyQPGBVDPRIGLWBY-LJQANCHMSA-N
XLogP4.93
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.57
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(4-fluorophenyl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 40810650
(2S)-1-(4-bromophenyl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 7969447
(2R)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 7965327
(2S)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 7965329
(2R)-1,2-bis(4-methylphenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
CID 7820386
N-[2-[4-[2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]phenyl]ethyl]acetamide
CID 55445246
4-[[(2S)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]amino]benzamide
CID 7485197
1-(3,4-dimethoxyphenyl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 7965296
N-(2-methoxyethyl)-5-(4-methyl-2-nitrophenyl)sulfanyl-1,3,4-thiadiazol-2-amine
CID 133413670
(2S)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylpropanamide
CID 7969419
2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 42976752
2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide
CID 2466930

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1,2-bis(4-methylphenyl)ethanone?
The IUPAC name of (2R)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1,2-bis(4-methylphenyl)ethanone (CID 7485153) is (2R)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1,2-bis(4-methylphenyl)ethanone.
What is the SMILES notation for (2R)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1,2-bis(4-methylphenyl)ethanone?
The canonical SMILES for (2R)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1,2-bis(4-methylphenyl)ethanone is COCCNc1nnc(S[C@@H](C(=O)c2ccc(C)cc2)c2ccc(C)cc2)s1.
What is the InChIKey of (2R)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1,2-bis(4-methylphenyl)ethanone?
The InChIKey is QPGBVDPRIGLWBY-LJQANCHMSA-N. The full InChI is InChI=1S/C21H23N3O2S2/c1-14-4-8-16(9-5-14)18(25)19(17-10-6-15(2)7-11-17)27-21-24-23-20(28-21)22-12-13-26-3/h4-11,19H,12-13H2,1-3H3,(H,22,23)/t19-/m1/s1.
What are the key properties of (2R)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1,2-bis(4-methylphenyl)ethanone?
(2R)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1,2-bis(4-methylphenyl)ethanone has a molecular weight of 413.57 g/mol, XLogP of 4.93, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1,2-bis(4-methylphenyl)ethanone is sourced from PubChem (CID 7485153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).