N-[2-(dimethylamino)ethyl]-5-[[2-(3-methoxybenzoyl)imino-4,5-dimethyl-1,3-thiazol-3-yl]methyl]furan-2-carboxamide

C23H28N4O4S — CID 51067211

About N-[2-(dimethylamino)ethyl]-5-[[2-(3-methoxybenzoyl)imino-4,5-dimethyl-1,3-thiazol-3-yl]methyl]furan-2-carboxamide

N-[2-(dimethylamino)ethyl]-5-[[2-(3-methoxybenzoyl)imino-4,5-dimethyl-1,3-thiazol-3-yl]methyl]furan-2-carboxamide (PubChem CID 51067211) has the molecular formula C23H28N4O4S and a molecular weight of 456.57 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-5-[[2-(3-methoxybenzoyl)imino-4,5-dimethyl-1,3-thiazol-3-yl]methyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-(dimethylamino)ethyl]-5-[[2-(3-methoxybenzoyl)imino-4,5-dimethyl-1,3-thiazol-3-yl]methyl]furan-2-carboxamide
• PubChem CID: 51067211
• Molecular Formula: C23H28N4O4S
• Molecular Weight: 456.57 g/mol
• Exact Mass: 456.18
• IUPAC Name: N-[2-(dimethylamino)ethyl]-5-[[2-(3-methoxybenzoyl)imino-4,5-dimethyl-1,3-thiazol-3-yl]methyl]furan-2-carboxamide
• SMILES: COc1cccc(C(=O)/N=c2\sc(C)c(C)n2Cc2ccc(C(=O)NCCN(C)C)o2)c1
• InChI: InChI=1S/C23H28N4O4S/c1-15-16(2)32-23(25-21(28)17-7-6-8-18(13-17)30-5)27(15)14-19-9-10-20(31-19)22(29)24-11-12-26(3)4/h6-10,13H,11-12,14H2,1-5H3,(H,24,29)/b25-23-
• InChIKey: FSRMXAJDLDUGFF-BZZOAKBMSA-N
• XLogP: 2.85
• TPSA: 89.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.57
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-5-[[2-(3-methoxybenzoyl)imino-4,5-dimethyl-1,3-thiazol-3-yl]methyl]furan-2-carboxamide?

The IUPAC name of N-[2-(dimethylamino)ethyl]-5-[[2-(3-methoxybenzoyl)imino-4,5-dimethyl-1,3-thiazol-3-yl]methyl]furan-2-carboxamide (CID 51067211) is N-[2-(dimethylamino)ethyl]-5-[[2-(3-methoxybenzoyl)imino-4,5-dimethyl-1,3-thiazol-3-yl]methyl]furan-2-carboxamide.

What is the SMILES notation for N-[2-(dimethylamino)ethyl]-5-[[2-(3-methoxybenzoyl)imino-4,5-dimethyl-1,3-thiazol-3-yl]methyl]furan-2-carboxamide?

The canonical SMILES for N-[2-(dimethylamino)ethyl]-5-[[2-(3-methoxybenzoyl)imino-4,5-dimethyl-1,3-thiazol-3-yl]methyl]furan-2-carboxamide is COc1cccc(C(=O)/N=c2\sc(C)c(C)n2Cc2ccc(C(=O)NCCN(C)C)o2)c1.

What is the InChIKey of N-[2-(dimethylamino)ethyl]-5-[[2-(3-methoxybenzoyl)imino-4,5-dimethyl-1,3-thiazol-3-yl]methyl]furan-2-carboxamide?

The InChIKey is FSRMXAJDLDUGFF-BZZOAKBMSA-N. The full InChI is InChI=1S/C23H28N4O4S/c1-15-16(2)32-23(25-21(28)17-7-6-8-18(13-17)30-5)27(15)14-19-9-10-20(31-19)22(29)24-11-12-26(3)4/h6-10,13H,11-12,14H2,1-5H3,(H,24,29)/b25-23-.

What are the key properties of N-[2-(dimethylamino)ethyl]-5-[[2-(3-methoxybenzoyl)imino-4,5-dimethyl-1,3-thiazol-3-yl]methyl]furan-2-carboxamide?

N-[2-(dimethylamino)ethyl]-5-[[2-(3-methoxybenzoyl)imino-4,5-dimethyl-1,3-thiazol-3-yl]methyl]furan-2-carboxamide has a molecular weight of 456.57 g/mol, XLogP of 2.85, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(dimethylamino)ethyl]-5-[[2-(3-methoxybenzoyl)imino-4,5-dimethyl-1,3-thiazol-3-yl]methyl]furan-2-carboxamide is sourced from PubChem (CID 51067211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).