(2R)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one

C22H25N5O4S2 — CID 2475883

IUPAC(2R)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one
SMILESCCOc1ccccc1Nc1nnc(S[C@H](C)C(=O)N2CCN(C(=O)c3ccco3)CC2)s1
InChIInChI=1S/C22H25N5O4S2/c1-3-30-17-8-5-4-7-16(17)23-21-24-25-22(33-21)32-15(2)19(28)26-10-12-27(13-11-26)20(29)18-9-6-14-31-18/h4-9,14-15H,3,10-13H2,1-2H3,(H,23,24)/t15-/m1/s1
InChIKeyFQEWWBPDCIZFPA-OAHLLOKOSA-N
MW487.61 g/mol
LogP3.74
Rot. Bonds8

About (2R)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one

(2R)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one (PubChem CID 2475883) has the molecular formula C22H25N5O4S2 and a molecular weight of 487.61 g/mol. Its IUPAC name is (2R)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2R)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one
PubChem CID2475883
Molecular FormulaC22H25N5O4S2
Molecular Weight487.61 g/mol
Exact Mass487.13
IUPAC Name(2R)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one
SMILESCCOc1ccccc1Nc1nnc(S[C@H](C)C(=O)N2CCN(C(=O)c3ccco3)CC2)s1
InChIInChI=1S/C22H25N5O4S2/c1-3-30-17-8-5-4-7-16(17)23-21-24-25-22(33-21)32-15(2)19(28)26-10-12-27(13-11-26)20(29)18-9-6-14-31-18/h4-9,14-15H,3,10-13H2,1-2H3,(H,23,24)/t15-/m1/s1
InChIKeyFQEWWBPDCIZFPA-OAHLLOKOSA-N
XLogP3.74
TPSA100.80 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.61
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

(2S)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)propan-1-one
CID 7987538
2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-pyrimidin-2-ylpropanamide
CID 42931763
N-(2-ethoxyphenyl)-2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoacetamide
CID 108531126
2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide
CID 55418907
(2R)-N-(2-ethoxyphenyl)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 9310399
2-[[5-(2-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-morpholin-4-ylpropan-1-one
CID 17406320
(2S)-N-(1,3-benzodioxol-5-yl)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 2589223
2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2402342
N-(2,5-dimethylphenyl)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 46618037
2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(furan-2-ylmethyl)-N-methylacetamide
CID 37135406
(2S)-2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 9327407
1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 2679935

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one?
The IUPAC name of (2R)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one (CID 2475883) is (2R)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for (2R)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for (2R)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one is CCOc1ccccc1Nc1nnc(S[C@H](C)C(=O)N2CCN(C(=O)c3ccco3)CC2)s1.
What is the InChIKey of (2R)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one?
The InChIKey is FQEWWBPDCIZFPA-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H25N5O4S2/c1-3-30-17-8-5-4-7-16(17)23-21-24-25-22(33-21)32-15(2)19(28)26-10-12-27(13-11-26)20(29)18-9-6-14-31-18/h4-9,14-15H,3,10-13H2,1-2H3,(H,23,24)/t15-/m1/s1.
What are the key properties of (2R)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one?
(2R)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one has a molecular weight of 487.61 g/mol, XLogP of 3.74, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 2475883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).