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

C19H17N5O2S2 — CID 9221347

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

(2R)-N-(2-cyanophenyl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (PubChem CID 9221347) has the molecular formula C19H17N5O2S2 and a molecular weight of 411.51 g/mol. Its IUPAC name is (2R)-N-(2-cyanophenyl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide.

Molecular Properties

• Compound Name: (2R)-N-(2-cyanophenyl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
• PubChem CID: 9221347
• Molecular Formula: C19H17N5O2S2
• Molecular Weight: 411.51 g/mol
• Exact Mass: 411.08
• IUPAC Name: (2R)-N-(2-cyanophenyl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
• SMILES: COc1ccc(Nc2nnc(S[C@H](C)C(=O)Nc3ccccc3C#N)s2)cc1
• InChI: InChI=1S/C19H17N5O2S2/c1-12(17(25)22-16-6-4-3-5-13(16)11-20)27-19-24-23-18(28-19)21-14-7-9-15(26-2)10-8-14/h3-10,12H,1-2H3,(H,21,23)(H,22,25)/t12-/m1/s1
• InChIKey: NQMUAVVPJRNRQT-GFCCVEGCSA-N
• XLogP: 4.28
• TPSA: 99.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.51
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (2R)-N-(2-cyanophenyl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (CID 9221347) is (2R)-N-(2-cyanophenyl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide.

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

The canonical SMILES for (2R)-N-(2-cyanophenyl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide is COc1ccc(Nc2nnc(S[C@H](C)C(=O)Nc3ccccc3C#N)s2)cc1.

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

The InChIKey is NQMUAVVPJRNRQT-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H17N5O2S2/c1-12(17(25)22-16-6-4-3-5-13(16)11-20)27-19-24-23-18(28-19)21-14-7-9-15(26-2)10-8-14/h3-10,12H,1-2H3,(H,21,23)(H,22,25)/t12-/m1/s1.

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

(2R)-N-(2-cyanophenyl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide has a molecular weight of 411.51 g/mol, XLogP of 4.28, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-(2-cyanophenyl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide is sourced from PubChem (CID 9221347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).