6-chloro-N-[3-[4-[[(2E)-2-[(Z)-2-(hydroxyamino)ethenyl]penta-2,4-dienyl]carbamoyl-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide

C30H41ClN6O3S — CID 143378793

About 6-chloro-N-[3-[4-[[(2E)-2-[(Z)-2-(hydroxyamino)ethenyl]penta-2,4-dienyl]carbamoyl-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide

6-chloro-N-[3-[4-[[(2E)-2-[(Z)-2-(hydroxyamino)ethenyl]penta-2,4-dienyl]carbamoyl-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide (PubChem CID 143378793) has the molecular formula C30H41ClN6O3S and a molecular weight of 601.22 g/mol. Its IUPAC name is 6-chloro-N-[3-[4-[[(2E)-2-[(Z)-2-(hydroxyamino)ethenyl]penta-2,4-dienyl]carbamoyl-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-chloro-N-[3-[4-[[(2E)-2-[(Z)-2-(hydroxyamino)ethenyl]penta-2,4-dienyl]carbamoyl-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide
• PubChem CID: 143378793
• Molecular Formula: C30H41ClN6O3S
• Molecular Weight: 601.22 g/mol
• Exact Mass: 600.26
• IUPAC Name: 6-chloro-N-[3-[4-[[(2E)-2-[(Z)-2-(hydroxyamino)ethenyl]penta-2,4-dienyl]carbamoyl-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide
• SMILES: C=C/C=C(\C=C/NO)CNC(=O)N(Cc1ccsc1)C1CCN(C(C)CCNC(=O)c2c(C)cc(Cl)nc2C)CC1
• InChI: InChI=1S/C30H41ClN6O3S/c1-5-6-24(8-13-34-40)18-33-30(39)37(19-25-11-16-41-20-25)26-9-14-36(15-10-26)22(3)7-12-32-29(38)28-21(2)17-27(31)35-23(28)4/h5-6,8,11,13,16-17,20,22,26,34,40H,1,7,9-10,12,14-15,18-19H2,2-4H3,(H,32,38)(H,33,39)/b13-8-,24-6+
• InChIKey: IXQXGNLVKGXGBZ-AWYDJKGWSA-N
• XLogP: 5.20
• TPSA: 109.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.22
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[3-[4-[[(2E)-2-[(Z)-2-(hydroxyamino)ethenyl]penta-2,4-dienyl]carbamoyl-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide?

The IUPAC name of 6-chloro-N-[3-[4-[[(2E)-2-[(Z)-2-(hydroxyamino)ethenyl]penta-2,4-dienyl]carbamoyl-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide (CID 143378793) is 6-chloro-N-[3-[4-[[(2E)-2-[(Z)-2-(hydroxyamino)ethenyl]penta-2,4-dienyl]carbamoyl-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide.

What is the SMILES notation for 6-chloro-N-[3-[4-[[(2E)-2-[(Z)-2-(hydroxyamino)ethenyl]penta-2,4-dienyl]carbamoyl-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide?

The canonical SMILES for 6-chloro-N-[3-[4-[[(2E)-2-[(Z)-2-(hydroxyamino)ethenyl]penta-2,4-dienyl]carbamoyl-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide is C=C/C=C(\C=C/NO)CNC(=O)N(Cc1ccsc1)C1CCN(C(C)CCNC(=O)c2c(C)cc(Cl)nc2C)CC1.

What is the InChIKey of 6-chloro-N-[3-[4-[[(2E)-2-[(Z)-2-(hydroxyamino)ethenyl]penta-2,4-dienyl]carbamoyl-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide?

The InChIKey is IXQXGNLVKGXGBZ-AWYDJKGWSA-N. The full InChI is InChI=1S/C30H41ClN6O3S/c1-5-6-24(8-13-34-40)18-33-30(39)37(19-25-11-16-41-20-25)26-9-14-36(15-10-26)22(3)7-12-32-29(38)28-21(2)17-27(31)35-23(28)4/h5-6,8,11,13,16-17,20,22,26,34,40H,1,7,9-10,12,14-15,18-19H2,2-4H3,(H,32,38)(H,33,39)/b13-8-,24-6+.

What are the key properties of 6-chloro-N-[3-[4-[[(2E)-2-[(Z)-2-(hydroxyamino)ethenyl]penta-2,4-dienyl]carbamoyl-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide?

6-chloro-N-[3-[4-[[(2E)-2-[(Z)-2-(hydroxyamino)ethenyl]penta-2,4-dienyl]carbamoyl-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide has a molecular weight of 601.22 g/mol, XLogP of 5.20, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-N-[3-[4-[[(2E)-2-[(Z)-2-(hydroxyamino)ethenyl]penta-2,4-dienyl]carbamoyl-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide is sourced from PubChem (CID 143378793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).