(2S)-N-(2,5-dimethylphenyl)-2-phenyl-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

C21H22N4OS2 — CID 7797123

About (2S)-N-(2,5-dimethylphenyl)-2-phenyl-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

(2S)-N-(2,5-dimethylphenyl)-2-phenyl-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 7797123) has the molecular formula C21H22N4OS2 and a molecular weight of 410.57 g/mol. Its IUPAC name is (2S)-N-(2,5-dimethylphenyl)-2-phenyl-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: (2S)-N-(2,5-dimethylphenyl)-2-phenyl-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
• PubChem CID: 7797123
• Molecular Formula: C21H22N4OS2
• Molecular Weight: 410.57 g/mol
• Exact Mass: 410.12
• IUPAC Name: (2S)-N-(2,5-dimethylphenyl)-2-phenyl-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
• SMILES: C=CCNc1nnc(S[C@H](C(=O)Nc2cc(C)ccc2C)c2ccccc2)s1
• InChI: InChI=1S/C21H22N4OS2/c1-4-12-22-20-24-25-21(28-20)27-18(16-8-6-5-7-9-16)19(26)23-17-13-14(2)10-11-15(17)3/h4-11,13,18H,1,12H2,2-3H3,(H,22,24)(H,23,26)/t18-/m0/s1
• InChIKey: KHQNUMTYSXVGEX-SFHVURJKSA-N
• XLogP: 5.22
• TPSA: 66.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	410.57
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2,5-dimethylphenyl)-2-phenyl-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

The IUPAC name of (2S)-N-(2,5-dimethylphenyl)-2-phenyl-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 7797123) is (2S)-N-(2,5-dimethylphenyl)-2-phenyl-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

What is the SMILES notation for (2S)-N-(2,5-dimethylphenyl)-2-phenyl-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

The canonical SMILES for (2S)-N-(2,5-dimethylphenyl)-2-phenyl-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is C=CCNc1nnc(S[C@H](C(=O)Nc2cc(C)ccc2C)c2ccccc2)s1.

What is the InChIKey of (2S)-N-(2,5-dimethylphenyl)-2-phenyl-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

The InChIKey is KHQNUMTYSXVGEX-SFHVURJKSA-N. The full InChI is InChI=1S/C21H22N4OS2/c1-4-12-22-20-24-25-21(28-20)27-18(16-8-6-5-7-9-16)19(26)23-17-13-14(2)10-11-15(17)3/h4-11,13,18H,1,12H2,2-3H3,(H,22,24)(H,23,26)/t18-/m0/s1.

What are the key properties of (2S)-N-(2,5-dimethylphenyl)-2-phenyl-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

(2S)-N-(2,5-dimethylphenyl)-2-phenyl-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 410.57 g/mol, XLogP of 5.22, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(2,5-dimethylphenyl)-2-phenyl-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 7797123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).