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

C23H31Cl2N5O4S — CID 91514424

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

2,6-dichloro-N-hydroxy-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide (PubChem CID 91514424) has the molecular formula C23H31Cl2N5O4S and a molecular weight of 544.51 g/mol. Its IUPAC name is 2,6-dichloro-N-hydroxy-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2,6-dichloro-N-hydroxy-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide
• PubChem CID: 91514424
• Molecular Formula: C23H31Cl2N5O4S
• Molecular Weight: 544.51 g/mol
• Exact Mass: 543.15
• IUPAC Name: 2,6-dichloro-N-hydroxy-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide
• SMILES: CONC(=O)N(Cc1ccsc1)C1CCN([C@H](C)CCN(O)C(=O)c2c(C)cc(Cl)nc2Cl)CC1
• InChI: InChI=1S/C23H31Cl2N5O4S/c1-15-12-19(24)26-21(25)20(15)22(31)30(33)10-4-16(2)28-8-5-18(6-9-28)29(23(32)27-34-3)13-17-7-11-35-14-17/h7,11-12,14,16,18,33H,4-6,8-10,13H2,1-3H3,(H,27,32)/t16-/m1/s1
• InChIKey: ARHJTOLMDAOUIU-MRXNPFEDSA-N
• XLogP: 4.61
• TPSA: 98.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.51
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', '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-hydroxy-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide?

The IUPAC name of 2,6-dichloro-N-hydroxy-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide (CID 91514424) is 2,6-dichloro-N-hydroxy-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide.

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

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

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

The InChIKey is ARHJTOLMDAOUIU-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H31Cl2N5O4S/c1-15-12-19(24)26-21(25)20(15)22(31)30(33)10-4-16(2)28-8-5-18(6-9-28)29(23(32)27-34-3)13-17-7-11-35-14-17/h7,11-12,14,16,18,33H,4-6,8-10,13H2,1-3H3,(H,27,32)/t16-/m1/s1.

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

2,6-dichloro-N-hydroxy-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide has a molecular weight of 544.51 g/mol, XLogP of 4.61, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-dichloro-N-hydroxy-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide is sourced from PubChem (CID 91514424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).