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

C18H23N5OS2 — CID 8873989

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

(2S)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (PubChem CID 8873989) has the molecular formula C18H23N5OS2 and a molecular weight of 389.55 g/mol. Its IUPAC name is (2S)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
• PubChem CID: 8873989
• Molecular Formula: C18H23N5OS2
• Molecular Weight: 389.55 g/mol
• Exact Mass: 389.13
• IUPAC Name: (2S)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[[5-(4-methylanilino)-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)cc1
• InChI: InChI=1S/C18H23N5OS2/c1-11(2)18(5,10-19)21-15(24)13(4)25-17-23-22-16(26-17)20-14-8-6-12(3)7-9-14/h6-9,11,13H,1-5H3,(H,20,22)(H,21,24)/t13-,18-/m0/s1
• InChIKey: PFSZPNOMHVYLOJ-UGSOOPFHSA-N
• XLogP: 4.13
• TPSA: 90.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	389.55
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2S)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (CID 8873989) is (2S)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide.

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

The canonical SMILES for (2S)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[[5-(4-methylanilino)-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)cc1.

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

The InChIKey is PFSZPNOMHVYLOJ-UGSOOPFHSA-N. The full InChI is InChI=1S/C18H23N5OS2/c1-11(2)18(5,10-19)21-15(24)13(4)25-17-23-22-16(26-17)20-14-8-6-12(3)7-9-14/h6-9,11,13H,1-5H3,(H,20,22)(H,21,24)/t13-,18-/m0/s1.

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

(2S)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide has a molecular weight of 389.55 g/mol, XLogP of 4.13, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide is sourced from PubChem (CID 8873989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).