(2R)-N-(3-acetylphenyl)-2-[[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide

C25H22N4O3S2 — CID 2340166

IUPAC(2R)-N-(3-acetylphenyl)-2-[[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
SMILESCC(=O)c1cccc(NC(=O)[C@@H](C)Sc2nnc(Nc3ccc(Oc4ccccc4)cc3)s2)c1
InChIInChI=1S/C25H22N4O3S2/c1-16(30)18-7-6-8-20(15-18)26-23(31)17(2)33-25-29-28-24(34-25)27-19-11-13-22(14-12-19)32-21-9-4-3-5-10-21/h3-15,17H,1-2H3,(H,26,31)(H,27,28)/t17-/m1/s1
InChIKeyOQQKTEYNUOWZRM-QGZVFWFLSA-N
MW490.61 g/mol
LogP6.40
Rot. Bonds9

About (2R)-N-(3-acetylphenyl)-2-[[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide

(2R)-N-(3-acetylphenyl)-2-[[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (PubChem CID 2340166) has the molecular formula C25H22N4O3S2 and a molecular weight of 490.61 g/mol. Its IUPAC name is (2R)-N-(3-acetylphenyl)-2-[[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2R)-N-(3-acetylphenyl)-2-[[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
PubChem CID2340166
Molecular FormulaC25H22N4O3S2
Molecular Weight490.61 g/mol
Exact Mass490.11
IUPAC Name(2R)-N-(3-acetylphenyl)-2-[[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
SMILESCC(=O)c1cccc(NC(=O)[C@@H](C)Sc2nnc(Nc3ccc(Oc4ccccc4)cc3)s2)c1
InChIInChI=1S/C25H22N4O3S2/c1-16(30)18-7-6-8-20(15-18)26-23(31)17(2)33-25-29-28-24(34-25)27-19-11-13-22(14-12-19)32-21-9-4-3-5-10-21/h3-15,17H,1-2H3,(H,26,31)(H,27,28)/t17-/m1/s1
InChIKeyOQQKTEYNUOWZRM-QGZVFWFLSA-N
XLogP6.40
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.61
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-(3-chlorophenyl)-2-[[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 23824555
N-(3-acetylphenyl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 42981138
(2S)-N-(3-acetylphenyl)-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 41101285
(2S)-N-(3-acetylphenyl)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 7377917
(2R)-N-(3-acetylphenyl)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 8674132
2-[[5-(3-acetamidoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylpropanamide
CID 42890055
N-(3-chlorophenyl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 16538787
(2S)-N-(3-acetylphenyl)-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 8674513
N-(3-acetylphenyl)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 3923924
(2R)-2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylpropanamide
CID 40705234
(2S)-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylpropanamide
CID 2581707
(2S)-N-(3-methoxyphenyl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 8869369

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(3-acetylphenyl)-2-[[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The IUPAC name of (2R)-N-(3-acetylphenyl)-2-[[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (CID 2340166) is (2R)-N-(3-acetylphenyl)-2-[[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide.
What is the SMILES notation for (2R)-N-(3-acetylphenyl)-2-[[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The canonical SMILES for (2R)-N-(3-acetylphenyl)-2-[[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide is CC(=O)c1cccc(NC(=O)[C@@H](C)Sc2nnc(Nc3ccc(Oc4ccccc4)cc3)s2)c1.
What is the InChIKey of (2R)-N-(3-acetylphenyl)-2-[[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The InChIKey is OQQKTEYNUOWZRM-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H22N4O3S2/c1-16(30)18-7-6-8-20(15-18)26-23(31)17(2)33-25-29-28-24(34-25)27-19-11-13-22(14-12-19)32-21-9-4-3-5-10-21/h3-15,17H,1-2H3,(H,26,31)(H,27,28)/t17-/m1/s1.
What are the key properties of (2R)-N-(3-acetylphenyl)-2-[[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
(2R)-N-(3-acetylphenyl)-2-[[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide has a molecular weight of 490.61 g/mol, XLogP of 6.40, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(3-acetylphenyl)-2-[[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide is sourced from PubChem (CID 2340166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).