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

C18H19N5OS3 — CID 7797192

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

N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 7797192) has the molecular formula C18H19N5OS3 and a molecular weight of 417.59 g/mol. Its IUPAC name is N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
• PubChem CID: 7797192
• Molecular Formula: C18H19N5OS3
• Molecular Weight: 417.59 g/mol
• Exact Mass: 417.08
• IUPAC Name: N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
• SMILES: C=CCNc1nnc(SCC(=O)Nc2nc(-c3ccc(C)c(C)c3)cs2)s1
• InChI: InChI=1S/C18H19N5OS3/c1-4-7-19-16-22-23-18(27-16)26-10-15(24)21-17-20-14(9-25-17)13-6-5-11(2)12(3)8-13/h4-6,8-9H,1,7,10H2,2-3H3,(H,19,22)(H,20,21,24)
• InChIKey: FLLIAYOQWYPCOH-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 79.80 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	417.59
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 7797192) is N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is C=CCNc1nnc(SCC(=O)Nc2nc(-c3ccc(C)c(C)c3)cs2)s1.

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

The InChIKey is FLLIAYOQWYPCOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5OS3/c1-4-7-19-16-22-23-18(27-16)26-10-15(24)21-17-20-14(9-25-17)13-6-5-11(2)12(3)8-13/h4-6,8-9H,1,7,10H2,2-3H3,(H,19,22)(H,20,21,24).

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

N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 417.59 g/mol, XLogP of 4.61, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 7797192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).