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

C20H27N5OS2 — CID 8911443

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

(2S)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (PubChem CID 8911443) has the molecular formula C20H27N5OS2 and a molecular weight of 417.60 g/mol. Its IUPAC name is (2S)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
• PubChem CID: 8911443
• Molecular Formula: C20H27N5OS2
• Molecular Weight: 417.60 g/mol
• Exact Mass: 417.17
• IUPAC Name: (2S)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
• SMILES: CC(C)c1ccc(Nc2nnc(S[C@@H](C)C(=O)N[C@@](C)(C#N)C(C)C)s2)cc1
• InChI: InChI=1S/C20H27N5OS2/c1-12(2)15-7-9-16(10-8-15)22-18-24-25-19(28-18)27-14(5)17(26)23-20(6,11-21)13(3)4/h7-10,12-14H,1-6H3,(H,22,24)(H,23,26)/t14-,20-/m0/s1
• InChIKey: CBWNUCRGYSOSQF-XOBRGWDASA-N
• XLogP: 4.94
• TPSA: 90.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.60
LogP ≤ 5	4.94
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-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?

The IUPAC name of (2S)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (CID 8911443) is (2S)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[[5-(4-propan-2-ylanilino)-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-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?

The canonical SMILES for (2S)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide is CC(C)c1ccc(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-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?

The InChIKey is CBWNUCRGYSOSQF-XOBRGWDASA-N. The full InChI is InChI=1S/C20H27N5OS2/c1-12(2)15-7-9-16(10-8-15)22-18-24-25-19(28-18)27-14(5)17(26)23-20(6,11-21)13(3)4/h7-10,12-14H,1-6H3,(H,22,24)(H,23,26)/t14-,20-/m0/s1.

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

(2S)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide has a molecular weight of 417.60 g/mol, XLogP of 4.94, 8 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-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide is sourced from PubChem (CID 8911443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).