2,6-dichloro-4-methyl-N-[(3R)-3-[4-[pyridin-2-ylmethylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide

C28H34Cl2N6O2S — CID 59458077

IUPAC2,6-dichloro-4-methyl-N-[(3R)-3-[4-[pyridin-2-ylmethylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide
SMILESCc1cc(Cl)nc(Cl)c1C(=O)NCC[C@@H](C)N1CCC(N(Cc2ccsc2)C(=O)NCc2ccccn2)CC1
InChIInChI=1S/C28H34Cl2N6O2S/c1-19-15-24(29)34-26(30)25(19)27(37)32-11-6-20(2)35-12-7-23(8-13-35)36(17-21-9-14-39-18-21)28(38)33-16-22-5-3-4-10-31-22/h3-5,9-10,14-15,18,20,23H,6-8,11-13,16-17H2,1-2H3,(H,32,37)(H,33,38)/t20-/m1/s1
InChIKeyMYDHMGJTQBYWJL-HXUWFJFHSA-N
MW589.59 g/mol
LogP5.54
Rot. Bonds10

About 2,6-dichloro-4-methyl-N-[(3R)-3-[4-[pyridin-2-ylmethylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide

2,6-dichloro-4-methyl-N-[(3R)-3-[4-[pyridin-2-ylmethylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide (PubChem CID 59458077) has the molecular formula C28H34Cl2N6O2S and a molecular weight of 589.59 g/mol. Its IUPAC name is 2,6-dichloro-4-methyl-N-[(3R)-3-[4-[pyridin-2-ylmethylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2,6-dichloro-4-methyl-N-[(3R)-3-[4-[pyridin-2-ylmethylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide
PubChem CID59458077
Molecular FormulaC28H34Cl2N6O2S
Molecular Weight589.59 g/mol
Exact Mass588.18
IUPAC Name2,6-dichloro-4-methyl-N-[(3R)-3-[4-[pyridin-2-ylmethylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide
SMILESCc1cc(Cl)nc(Cl)c1C(=O)NCC[C@@H](C)N1CCC(N(Cc2ccsc2)C(=O)NCc2ccccn2)CC1
InChIInChI=1S/C28H34Cl2N6O2S/c1-19-15-24(29)34-26(30)25(19)27(37)32-11-6-20(2)35-12-7-23(8-13-35)36(17-21-9-14-39-18-21)28(38)33-16-22-5-3-4-10-31-22/h3-5,9-10,14-15,18,20,23H,6-8,11-13,16-17H2,1-2H3,(H,32,37)(H,33,38)/t20-/m1/s1
InChIKeyMYDHMGJTQBYWJL-HXUWFJFHSA-N
XLogP5.54
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.59
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-4-methyl-N-[(3R)-3-[4-[pyridin-2-ylmethylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide?
The IUPAC name of 2,6-dichloro-4-methyl-N-[(3R)-3-[4-[pyridin-2-ylmethylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide (CID 59458077) is 2,6-dichloro-4-methyl-N-[(3R)-3-[4-[pyridin-2-ylmethylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide.
What is the SMILES notation for 2,6-dichloro-4-methyl-N-[(3R)-3-[4-[pyridin-2-ylmethylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide?
The canonical SMILES for 2,6-dichloro-4-methyl-N-[(3R)-3-[4-[pyridin-2-ylmethylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide is Cc1cc(Cl)nc(Cl)c1C(=O)NCC[C@@H](C)N1CCC(N(Cc2ccsc2)C(=O)NCc2ccccn2)CC1.
What is the InChIKey of 2,6-dichloro-4-methyl-N-[(3R)-3-[4-[pyridin-2-ylmethylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide?
The InChIKey is MYDHMGJTQBYWJL-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H34Cl2N6O2S/c1-19-15-24(29)34-26(30)25(19)27(37)32-11-6-20(2)35-12-7-23(8-13-35)36(17-21-9-14-39-18-21)28(38)33-16-22-5-3-4-10-31-22/h3-5,9-10,14-15,18,20,23H,6-8,11-13,16-17H2,1-2H3,(H,32,37)(H,33,38)/t20-/m1/s1.
What are the key properties of 2,6-dichloro-4-methyl-N-[(3R)-3-[4-[pyridin-2-ylmethylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide?
2,6-dichloro-4-methyl-N-[(3R)-3-[4-[pyridin-2-ylmethylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide has a molecular weight of 589.59 g/mol, XLogP of 5.54, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-4-methyl-N-[(3R)-3-[4-[pyridin-2-ylmethylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide is sourced from PubChem (CID 59458077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).