2,6-dichloro-N-[(3R)-3-[4-[ethoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide

C24H33Cl2N5O3S — CID 15942350

About 2,6-dichloro-N-[(3R)-3-[4-[ethoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide

2,6-dichloro-N-[(3R)-3-[4-[ethoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide (PubChem CID 15942350) has the molecular formula C24H33Cl2N5O3S and a molecular weight of 542.53 g/mol. Its IUPAC name is 2,6-dichloro-N-[(3R)-3-[4-[ethoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2,6-dichloro-N-[(3R)-3-[4-[ethoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide
• PubChem CID: 15942350
• Molecular Formula: C24H33Cl2N5O3S
• Molecular Weight: 542.53 g/mol
• Exact Mass: 541.17
• IUPAC Name: 2,6-dichloro-N-[(3R)-3-[4-[ethoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide
• SMILES: CCONC(=O)N(Cc1ccsc1)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(Cl)nc2Cl)CC1
• InChI: InChI=1S/C24H33Cl2N5O3S/c1-4-34-29-24(33)31(14-18-8-12-35-15-18)19-6-10-30(11-7-19)17(3)5-9-27-23(32)21-16(2)13-20(25)28-22(21)26/h8,12-13,15,17,19H,4-7,9-11,14H2,1-3H3,(H,27,32)(H,29,33)/t17-/m1/s1
• InChIKey: BXRRJVASTHGPKA-QGZVFWFLSA-N
• XLogP: 4.89
• TPSA: 86.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.53
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-N-[(3R)-3-[4-[ethoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide?

The IUPAC name of 2,6-dichloro-N-[(3R)-3-[4-[ethoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide (CID 15942350) is 2,6-dichloro-N-[(3R)-3-[4-[ethoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide.

What is the SMILES notation for 2,6-dichloro-N-[(3R)-3-[4-[ethoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide?

The canonical SMILES for 2,6-dichloro-N-[(3R)-3-[4-[ethoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide is CCONC(=O)N(Cc1ccsc1)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(Cl)nc2Cl)CC1.

What is the InChIKey of 2,6-dichloro-N-[(3R)-3-[4-[ethoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide?

The InChIKey is BXRRJVASTHGPKA-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H33Cl2N5O3S/c1-4-34-29-24(33)31(14-18-8-12-35-15-18)19-6-10-30(11-7-19)17(3)5-9-27-23(32)21-16(2)13-20(25)28-22(21)26/h8,12-13,15,17,19H,4-7,9-11,14H2,1-3H3,(H,27,32)(H,29,33)/t17-/m1/s1.

What are the key properties of 2,6-dichloro-N-[(3R)-3-[4-[ethoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide?

2,6-dichloro-N-[(3R)-3-[4-[ethoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide has a molecular weight of 542.53 g/mol, XLogP of 4.89, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-dichloro-N-[(3R)-3-[4-[ethoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide is sourced from PubChem (CID 15942350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).