N-[(3,4-dimethylphenyl)methylideneamino]-3-[[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoyl]amino]-4-methylthiophene-2-carboxamide

C29H35N5O3S — CID 66638649

About N-[(3,4-dimethylphenyl)methylideneamino]-3-[[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoyl]amino]-4-methylthiophene-2-carboxamide

N-[(3,4-dimethylphenyl)methylideneamino]-3-[[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoyl]amino]-4-methylthiophene-2-carboxamide (PubChem CID 66638649) has the molecular formula C29H35N5O3S and a molecular weight of 533.70 g/mol. Its IUPAC name is N-[(3,4-dimethylphenyl)methylideneamino]-3-[[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoyl]amino]-4-methylthiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[(3,4-dimethylphenyl)methylideneamino]-3-[[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoyl]amino]-4-methylthiophene-2-carboxamide
• PubChem CID: 66638649
• Molecular Formula: C29H35N5O3S
• Molecular Weight: 533.70 g/mol
• Exact Mass: 533.25
• IUPAC Name: N-[(3,4-dimethylphenyl)methylideneamino]-3-[[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoyl]amino]-4-methylthiophene-2-carboxamide
• SMILES: Cc1ccc(C=NNC(=O)c2scc(C)c2NC(=O)c2cccc(CN3CCN(CCO)CC3)c2)cc1C
• InChI: InChI=1S/C29H35N5O3S/c1-20-7-8-23(15-21(20)2)17-30-32-29(37)27-26(22(3)19-38-27)31-28(36)25-6-4-5-24(16-25)18-34-11-9-33(10-12-34)13-14-35/h4-8,15-17,19,35H,9-14,18H2,1-3H3,(H,31,36)(H,32,37)
• InChIKey: SJNPWNVJCOBWST-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 97.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.70
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethylphenyl)methylideneamino]-3-[[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoyl]amino]-4-methylthiophene-2-carboxamide?

The IUPAC name of N-[(3,4-dimethylphenyl)methylideneamino]-3-[[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoyl]amino]-4-methylthiophene-2-carboxamide (CID 66638649) is N-[(3,4-dimethylphenyl)methylideneamino]-3-[[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoyl]amino]-4-methylthiophene-2-carboxamide.

What is the SMILES notation for N-[(3,4-dimethylphenyl)methylideneamino]-3-[[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoyl]amino]-4-methylthiophene-2-carboxamide?

The canonical SMILES for N-[(3,4-dimethylphenyl)methylideneamino]-3-[[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoyl]amino]-4-methylthiophene-2-carboxamide is Cc1ccc(C=NNC(=O)c2scc(C)c2NC(=O)c2cccc(CN3CCN(CCO)CC3)c2)cc1C.

What is the InChIKey of N-[(3,4-dimethylphenyl)methylideneamino]-3-[[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoyl]amino]-4-methylthiophene-2-carboxamide?

The InChIKey is SJNPWNVJCOBWST-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O3S/c1-20-7-8-23(15-21(20)2)17-30-32-29(37)27-26(22(3)19-38-27)31-28(36)25-6-4-5-24(16-25)18-34-11-9-33(10-12-34)13-14-35/h4-8,15-17,19,35H,9-14,18H2,1-3H3,(H,31,36)(H,32,37).

What are the key properties of N-[(3,4-dimethylphenyl)methylideneamino]-3-[[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoyl]amino]-4-methylthiophene-2-carboxamide?

N-[(3,4-dimethylphenyl)methylideneamino]-3-[[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoyl]amino]-4-methylthiophene-2-carboxamide has a molecular weight of 533.70 g/mol, XLogP of 3.80, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3,4-dimethylphenyl)methylideneamino]-3-[[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoyl]amino]-4-methylthiophene-2-carboxamide is sourced from PubChem (CID 66638649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).