(1S,6R)-6-[[4-[(2S)-1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

C20H22N4O4S2 — CID 92612106

About (1S,6R)-6-[[4-[(2S)-1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

(1S,6R)-6-[[4-[(2S)-1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 92612106) has the molecular formula C20H22N4O4S2 and a molecular weight of 446.55 g/mol. Its IUPAC name is (1S,6R)-6-[[4-[(2S)-1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

• Compound Name: (1S,6R)-6-[[4-[(2S)-1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
• PubChem CID: 92612106
• Molecular Formula: C20H22N4O4S2
• Molecular Weight: 446.55 g/mol
• Exact Mass: 446.11
• IUPAC Name: (1S,6R)-6-[[4-[(2S)-1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
• SMILES: Cc1nnc(NC(=O)[C@H](C)Sc2ccc(NC(=O)[C@@H]3CC=CC[C@@H]3C(=O)O)cc2)s1
• InChI: InChI=1S/C20H22N4O4S2/c1-11(17(25)22-20-24-23-12(2)30-20)29-14-9-7-13(8-10-14)21-18(26)15-5-3-4-6-16(15)19(27)28/h3-4,7-11,15-16H,5-6H2,1-2H3,(H,21,26)(H,27,28)(H,22,24,25)/t11-,15+,16-/m0/s1
• InChIKey: LFKPGRILDNNERB-XZJROXQQSA-N
• XLogP: 3.57
• TPSA: 121.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.55
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-6-[[4-[(2S)-1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?

The IUPAC name of (1S,6R)-6-[[4-[(2S)-1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 92612106) is (1S,6R)-6-[[4-[(2S)-1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.

What is the SMILES notation for (1S,6R)-6-[[4-[(2S)-1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?

The canonical SMILES for (1S,6R)-6-[[4-[(2S)-1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is Cc1nnc(NC(=O)[C@H](C)Sc2ccc(NC(=O)[C@@H]3CC=CC[C@@H]3C(=O)O)cc2)s1.

What is the InChIKey of (1S,6R)-6-[[4-[(2S)-1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?

The InChIKey is LFKPGRILDNNERB-XZJROXQQSA-N. The full InChI is InChI=1S/C20H22N4O4S2/c1-11(17(25)22-20-24-23-12(2)30-20)29-14-9-7-13(8-10-14)21-18(26)15-5-3-4-6-16(15)19(27)28/h3-4,7-11,15-16H,5-6H2,1-2H3,(H,21,26)(H,27,28)(H,22,24,25)/t11-,15+,16-/m0/s1.

What are the key properties of (1S,6R)-6-[[4-[(2S)-1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?

(1S,6R)-6-[[4-[(2S)-1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 446.55 g/mol, XLogP of 3.57, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,6R)-6-[[4-[(2S)-1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 92612106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).