(2R)-2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-morpholin-4-ylsulfonylphenyl)propanamide

C23H27N5O4S3 — CID 98411109

About (2R)-2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-morpholin-4-ylsulfonylphenyl)propanamide

(2R)-2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-morpholin-4-ylsulfonylphenyl)propanamide (PubChem CID 98411109) has the molecular formula C23H27N5O4S3 and a molecular weight of 533.70 g/mol. Its IUPAC name is (2R)-2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-morpholin-4-ylsulfonylphenyl)propanamide.

Molecular Properties

• Compound Name: (2R)-2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-morpholin-4-ylsulfonylphenyl)propanamide
• PubChem CID: 98411109
• Molecular Formula: C23H27N5O4S3
• Molecular Weight: 533.70 g/mol
• Exact Mass: 533.12
• IUPAC Name: (2R)-2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-morpholin-4-ylsulfonylphenyl)propanamide
• SMILES: Cc1ccc(Nc2nnc(S[C@H](C)C(=O)Nc3cccc(S(=O)(=O)N4CCOCC4)c3)s2)cc1C
• InChI: InChI=1S/C23H27N5O4S3/c1-15-7-8-19(13-16(15)2)25-22-26-27-23(34-22)33-17(3)21(29)24-18-5-4-6-20(14-18)35(30,31)28-9-11-32-12-10-28/h4-8,13-14,17H,9-12H2,1-3H3,(H,24,29)(H,25,26)/t17-/m1/s1
• InChIKey: FXGUCGFEYZRRKX-QGZVFWFLSA-N
• XLogP: 4.04
• TPSA: 113.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.70
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-morpholin-4-ylsulfonylphenyl)propanamide?

The IUPAC name of (2R)-2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-morpholin-4-ylsulfonylphenyl)propanamide (CID 98411109) is (2R)-2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-morpholin-4-ylsulfonylphenyl)propanamide.

What is the SMILES notation for (2R)-2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-morpholin-4-ylsulfonylphenyl)propanamide?

The canonical SMILES for (2R)-2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-morpholin-4-ylsulfonylphenyl)propanamide is Cc1ccc(Nc2nnc(S[C@H](C)C(=O)Nc3cccc(S(=O)(=O)N4CCOCC4)c3)s2)cc1C.

What is the InChIKey of (2R)-2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-morpholin-4-ylsulfonylphenyl)propanamide?

The InChIKey is FXGUCGFEYZRRKX-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H27N5O4S3/c1-15-7-8-19(13-16(15)2)25-22-26-27-23(34-22)33-17(3)21(29)24-18-5-4-6-20(14-18)35(30,31)28-9-11-32-12-10-28/h4-8,13-14,17H,9-12H2,1-3H3,(H,24,29)(H,25,26)/t17-/m1/s1.

What are the key properties of (2R)-2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-morpholin-4-ylsulfonylphenyl)propanamide?

(2R)-2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-morpholin-4-ylsulfonylphenyl)propanamide has a molecular weight of 533.70 g/mol, XLogP of 4.04, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-morpholin-4-ylsulfonylphenyl)propanamide is sourced from PubChem (CID 98411109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).