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

C19H25N5OS2 — CID 7825129

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

(2R)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[[5-(2,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (PubChem CID 7825129) has the molecular formula C19H25N5OS2 and a molecular weight of 403.58 g/mol. Its IUPAC name is (2R)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[[5-(2,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide.

Molecular Properties

• Compound Name: (2R)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[[5-(2,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
• PubChem CID: 7825129
• Molecular Formula: C19H25N5OS2
• Molecular Weight: 403.58 g/mol
• Exact Mass: 403.15
• IUPAC Name: (2R)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[[5-(2,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
• SMILES: Cc1ccc(Nc2nnc(S[C@H](C)C(=O)N[C@@](C)(C#N)C(C)C)s2)c(C)c1
• InChI: InChI=1S/C19H25N5OS2/c1-11(2)19(6,10-20)22-16(25)14(5)26-18-24-23-17(27-18)21-15-8-7-12(3)9-13(15)4/h7-9,11,14H,1-6H3,(H,21,23)(H,22,25)/t14-,19+/m1/s1
• InChIKey: WGZWQNQBLQUMHW-KUHUBIRLSA-N
• XLogP: 4.43
• TPSA: 90.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.58
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2R)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[[5-(2,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (CID 7825129) is (2R)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[[5-(2,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide.

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

The canonical SMILES for (2R)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[[5-(2,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide is Cc1ccc(Nc2nnc(S[C@H](C)C(=O)N[C@@](C)(C#N)C(C)C)s2)c(C)c1.

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

The InChIKey is WGZWQNQBLQUMHW-KUHUBIRLSA-N. The full InChI is InChI=1S/C19H25N5OS2/c1-11(2)19(6,10-20)22-16(25)14(5)26-18-24-23-17(27-18)21-15-8-7-12(3)9-13(15)4/h7-9,11,14H,1-6H3,(H,21,23)(H,22,25)/t14-,19+/m1/s1.

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

(2R)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[[5-(2,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide has a molecular weight of 403.58 g/mol, XLogP of 4.43, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[[5-(2,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide is sourced from PubChem (CID 7825129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).