N-(5-benzyl-4-phenyl-1,3-thiazol-2-yl)-2-[[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-ylidene]carbamoylamino]-2-methylpropanamide

C32H32N4O4S — CID 91348543

About N-(5-benzyl-4-phenyl-1,3-thiazol-2-yl)-2-[[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-ylidene]carbamoylamino]-2-methylpropanamide

N-(5-benzyl-4-phenyl-1,3-thiazol-2-yl)-2-[[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-ylidene]carbamoylamino]-2-methylpropanamide (PubChem CID 91348543) has the molecular formula C32H32N4O4S and a molecular weight of 568.70 g/mol. Its IUPAC name is N-(5-benzyl-4-phenyl-1,3-thiazol-2-yl)-2-[[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-ylidene]carbamoylamino]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-(5-benzyl-4-phenyl-1,3-thiazol-2-yl)-2-[[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-ylidene]carbamoylamino]-2-methylpropanamide
• PubChem CID: 91348543
• Molecular Formula: C32H32N4O4S
• Molecular Weight: 568.70 g/mol
• Exact Mass: 568.21
• IUPAC Name: N-(5-benzyl-4-phenyl-1,3-thiazol-2-yl)-2-[[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-ylidene]carbamoylamino]-2-methylpropanamide
• SMILES: CC(C)(NC(=O)N=C1COC=C(CC2=CC=CCC2)O1)C(=O)Nc1nc(-c2ccccc2)c(Cc2ccccc2)s1
• InChI: InChI=1S/C32H32N4O4S/c1-32(2,36-30(38)33-27-21-39-20-25(40-27)18-22-12-6-3-7-13-22)29(37)35-31-34-28(24-16-10-5-11-17-24)26(41-31)19-23-14-8-4-9-15-23/h3-6,8-12,14-17,20H,7,13,18-19,21H2,1-2H3,(H,36,38)(H,34,35,37)
• InChIKey: BSODYFMUMQALFB-UHFFFAOYSA-N
• XLogP: 6.78
• TPSA: 101.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.70
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(5-benzyl-4-phenyl-1,3-thiazol-2-yl)-2-[[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-ylidene]carbamoylamino]-2-methylpropanamide?

The IUPAC name of N-(5-benzyl-4-phenyl-1,3-thiazol-2-yl)-2-[[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-ylidene]carbamoylamino]-2-methylpropanamide (CID 91348543) is N-(5-benzyl-4-phenyl-1,3-thiazol-2-yl)-2-[[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-ylidene]carbamoylamino]-2-methylpropanamide.

What is the SMILES notation for N-(5-benzyl-4-phenyl-1,3-thiazol-2-yl)-2-[[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-ylidene]carbamoylamino]-2-methylpropanamide?

The canonical SMILES for N-(5-benzyl-4-phenyl-1,3-thiazol-2-yl)-2-[[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-ylidene]carbamoylamino]-2-methylpropanamide is CC(C)(NC(=O)N=C1COC=C(CC2=CC=CCC2)O1)C(=O)Nc1nc(-c2ccccc2)c(Cc2ccccc2)s1.

What is the InChIKey of N-(5-benzyl-4-phenyl-1,3-thiazol-2-yl)-2-[[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-ylidene]carbamoylamino]-2-methylpropanamide?

The InChIKey is BSODYFMUMQALFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N4O4S/c1-32(2,36-30(38)33-27-21-39-20-25(40-27)18-22-12-6-3-7-13-22)29(37)35-31-34-28(24-16-10-5-11-17-24)26(41-31)19-23-14-8-4-9-15-23/h3-6,8-12,14-17,20H,7,13,18-19,21H2,1-2H3,(H,36,38)(H,34,35,37).

What are the key properties of N-(5-benzyl-4-phenyl-1,3-thiazol-2-yl)-2-[[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-ylidene]carbamoylamino]-2-methylpropanamide?

N-(5-benzyl-4-phenyl-1,3-thiazol-2-yl)-2-[[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-ylidene]carbamoylamino]-2-methylpropanamide has a molecular weight of 568.70 g/mol, XLogP of 6.78, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-benzyl-4-phenyl-1,3-thiazol-2-yl)-2-[[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-ylidene]carbamoylamino]-2-methylpropanamide is sourced from PubChem (CID 91348543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).