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

C18H23N5O2S2 — CID 9220836

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

(2S)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (PubChem CID 9220836) has the molecular formula C18H23N5O2S2 and a molecular weight of 405.55 g/mol. Its IUPAC name is (2S)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
• PubChem CID: 9220836
• Molecular Formula: C18H23N5O2S2
• Molecular Weight: 405.55 g/mol
• Exact Mass: 405.13
• IUPAC Name: (2S)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
• SMILES: COc1ccccc1Nc1nnc(S[C@@H](C)C(=O)N[C@@](C)(C#N)C(C)C)s1
• InChI: InChI=1S/C18H23N5O2S2/c1-11(2)18(4,10-19)21-15(24)12(3)26-17-23-22-16(27-17)20-13-8-6-7-9-14(13)25-5/h6-9,11-12H,1-5H3,(H,20,22)(H,21,24)/t12-,18-/m0/s1
• InChIKey: VDSOMOPTLCXQQE-SGTLLEGYSA-N
• XLogP: 3.83
• TPSA: 99.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.55
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (2S)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (CID 9220836) is (2S)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[[5-(2-methoxyanilino)-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-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?

The canonical SMILES for (2S)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide is COc1ccccc1Nc1nnc(S[C@@H](C)C(=O)N[C@@](C)(C#N)C(C)C)s1.

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

The InChIKey is VDSOMOPTLCXQQE-SGTLLEGYSA-N. The full InChI is InChI=1S/C18H23N5O2S2/c1-11(2)18(4,10-19)21-15(24)12(3)26-17-23-22-16(27-17)20-13-8-6-7-9-14(13)25-5/h6-9,11-12H,1-5H3,(H,20,22)(H,21,24)/t12-,18-/m0/s1.

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

(2S)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide has a molecular weight of 405.55 g/mol, XLogP of 3.83, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide is sourced from PubChem (CID 9220836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).