3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-N-[3-[1-(5-propan-2-yl-3-pyridinyl)ethylamino]propyl]benzene-1,3-dicarboxamide

C27H35N5O2S — CID 143752541

About 3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-N-[3-[1-(5-propan-2-yl-3-pyridinyl)ethylamino]propyl]benzene-1,3-dicarboxamide

3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-N-[3-[1-(5-propan-2-yl-3-pyridinyl)ethylamino]propyl]benzene-1,3-dicarboxamide (PubChem CID 143752541) has the molecular formula C27H35N5O2S and a molecular weight of 493.68 g/mol. Its IUPAC name is 3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-N-[3-[1-(5-propan-2-yl-3-pyridinyl)ethylamino]propyl]benzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-N-[3-[1-(5-propan-2-yl-3-pyridinyl)ethylamino]propyl]benzene-1,3-dicarboxamide
• PubChem CID: 143752541
• Molecular Formula: C27H35N5O2S
• Molecular Weight: 493.68 g/mol
• Exact Mass: 493.25
• IUPAC Name: 3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-N-[3-[1-(5-propan-2-yl-3-pyridinyl)ethylamino]propyl]benzene-1,3-dicarboxamide
• SMILES: Cc1csc(CN(C)C(=O)c2cccc(C(=O)NCCCNC(C)c3cncc(C(C)C)c3)c2)n1
• InChI: InChI=1S/C27H35N5O2S/c1-18(2)23-13-24(15-28-14-23)20(4)29-10-7-11-30-26(33)21-8-6-9-22(12-21)27(34)32(5)16-25-31-19(3)17-35-25/h6,8-9,12-15,17-18,20,29H,7,10-11,16H2,1-5H3,(H,30,33)
• InChIKey: ADJDJPZEBYMMEQ-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 87.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.68
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-N-[3-[1-(5-propan-2-yl-3-pyridinyl)ethylamino]propyl]benzene-1,3-dicarboxamide?

The IUPAC name of 3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-N-[3-[1-(5-propan-2-yl-3-pyridinyl)ethylamino]propyl]benzene-1,3-dicarboxamide (CID 143752541) is 3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-N-[3-[1-(5-propan-2-yl-3-pyridinyl)ethylamino]propyl]benzene-1,3-dicarboxamide.

What is the SMILES notation for 3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-N-[3-[1-(5-propan-2-yl-3-pyridinyl)ethylamino]propyl]benzene-1,3-dicarboxamide?

The canonical SMILES for 3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-N-[3-[1-(5-propan-2-yl-3-pyridinyl)ethylamino]propyl]benzene-1,3-dicarboxamide is Cc1csc(CN(C)C(=O)c2cccc(C(=O)NCCCNC(C)c3cncc(C(C)C)c3)c2)n1.

What is the InChIKey of 3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-N-[3-[1-(5-propan-2-yl-3-pyridinyl)ethylamino]propyl]benzene-1,3-dicarboxamide?

The InChIKey is ADJDJPZEBYMMEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O2S/c1-18(2)23-13-24(15-28-14-23)20(4)29-10-7-11-30-26(33)21-8-6-9-22(12-21)27(34)32(5)16-25-31-19(3)17-35-25/h6,8-9,12-15,17-18,20,29H,7,10-11,16H2,1-5H3,(H,30,33).

What are the key properties of 3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-N-[3-[1-(5-propan-2-yl-3-pyridinyl)ethylamino]propyl]benzene-1,3-dicarboxamide?

3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-N-[3-[1-(5-propan-2-yl-3-pyridinyl)ethylamino]propyl]benzene-1,3-dicarboxamide has a molecular weight of 493.68 g/mol, XLogP of 4.71, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-N-[3-[1-(5-propan-2-yl-3-pyridinyl)ethylamino]propyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 143752541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).