[(2S)-1-anilino-1-oxopropan-2-yl] 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate

C19H24N4O3S2 — CID 7971313

About [(2S)-1-anilino-1-oxopropan-2-yl] 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate

[(2S)-1-anilino-1-oxopropan-2-yl] 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (PubChem CID 7971313) has the molecular formula C19H24N4O3S2 and a molecular weight of 420.56 g/mol. Its IUPAC name is [(2S)-1-anilino-1-oxopropan-2-yl] 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

• Compound Name: [(2S)-1-anilino-1-oxopropan-2-yl] 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
• PubChem CID: 7971313
• Molecular Formula: C19H24N4O3S2
• Molecular Weight: 420.56 g/mol
• Exact Mass: 420.13
• IUPAC Name: [(2S)-1-anilino-1-oxopropan-2-yl] 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
• SMILES: C[C@H](OC(=O)CSc1nnc(NC2CCCCC2)s1)C(=O)Nc1ccccc1
• InChI: InChI=1S/C19H24N4O3S2/c1-13(17(25)20-14-8-4-2-5-9-14)26-16(24)12-27-19-23-22-18(28-19)21-15-10-6-3-7-11-15/h2,4-5,8-9,13,15H,3,6-7,10-12H2,1H3,(H,20,25)(H,21,22)/t13-/m0/s1
• InChIKey: AUMBHGWTUQGPLN-ZDUSSCGKSA-N
• XLogP: 3.95
• TPSA: 93.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.56
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-anilino-1-oxopropan-2-yl] 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?

The IUPAC name of [(2S)-1-anilino-1-oxopropan-2-yl] 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (CID 7971313) is [(2S)-1-anilino-1-oxopropan-2-yl] 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.

What is the SMILES notation for [(2S)-1-anilino-1-oxopropan-2-yl] 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?

The canonical SMILES for [(2S)-1-anilino-1-oxopropan-2-yl] 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is C[C@H](OC(=O)CSc1nnc(NC2CCCCC2)s1)C(=O)Nc1ccccc1.

What is the InChIKey of [(2S)-1-anilino-1-oxopropan-2-yl] 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?

The InChIKey is AUMBHGWTUQGPLN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H24N4O3S2/c1-13(17(25)20-14-8-4-2-5-9-14)26-16(24)12-27-19-23-22-18(28-19)21-15-10-6-3-7-11-15/h2,4-5,8-9,13,15H,3,6-7,10-12H2,1H3,(H,20,25)(H,21,22)/t13-/m0/s1.

What are the key properties of [(2S)-1-anilino-1-oxopropan-2-yl] 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?

[(2S)-1-anilino-1-oxopropan-2-yl] 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate has a molecular weight of 420.56 g/mol, XLogP of 3.95, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-anilino-1-oxopropan-2-yl] 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 7971313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).