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

C26H31Cl2N7O2S — CID 15942209

IUPAC2,6-dichloro-4-methyl-N-[3-[4-[pyrazin-2-ylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide
SMILESCc1cc(Cl)nc(Cl)c1C(=O)NCCC(C)N1CCC(N(Cc2ccsc2)C(=O)Nc2cnccn2)CC1
InChIInChI=1S/C26H31Cl2N7O2S/c1-17-13-21(27)32-24(28)23(17)25(36)31-7-3-18(2)34-10-4-20(5-11-34)35(15-19-6-12-38-16-19)26(37)33-22-14-29-8-9-30-22/h6,8-9,12-14,16,18,20H,3-5,7,10-11,15H2,1-2H3,(H,31,36)(H,30,33,37)
InChIKeyXRUYPBHOGVDDMO-UHFFFAOYSA-N
MW576.55 g/mol
LogP5.26
Rot. Bonds9

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

2,6-dichloro-4-methyl-N-[3-[4-[pyrazin-2-ylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide (PubChem CID 15942209) has the molecular formula C26H31Cl2N7O2S and a molecular weight of 576.55 g/mol. Its IUPAC name is 2,6-dichloro-4-methyl-N-[3-[4-[pyrazin-2-ylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2,6-dichloro-4-methyl-N-[3-[4-[pyrazin-2-ylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide
PubChem CID15942209
Molecular FormulaC26H31Cl2N7O2S
Molecular Weight576.55 g/mol
Exact Mass575.16
IUPAC Name2,6-dichloro-4-methyl-N-[3-[4-[pyrazin-2-ylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide
SMILESCc1cc(Cl)nc(Cl)c1C(=O)NCCC(C)N1CCC(N(Cc2ccsc2)C(=O)Nc2cnccn2)CC1
InChIInChI=1S/C26H31Cl2N7O2S/c1-17-13-21(27)32-24(28)23(17)25(36)31-7-3-18(2)34-10-4-20(5-11-34)35(15-19-6-12-38-16-19)26(37)33-22-14-29-8-9-30-22/h6,8-9,12-14,16,18,20H,3-5,7,10-11,15H2,1-2H3,(H,31,36)(H,30,33,37)
InChIKeyXRUYPBHOGVDDMO-UHFFFAOYSA-N
XLogP5.26
TPSA103.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.55
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2,6-dichloro-4-methyl-N-[3-[4-[pyrazin-2-ylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-4-methyl-N-[3-[4-[pyrazin-2-ylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide?
The IUPAC name of 2,6-dichloro-4-methyl-N-[3-[4-[pyrazin-2-ylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide (CID 15942209) is 2,6-dichloro-4-methyl-N-[3-[4-[pyrazin-2-ylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide.
What is the SMILES notation for 2,6-dichloro-4-methyl-N-[3-[4-[pyrazin-2-ylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide?
The canonical SMILES for 2,6-dichloro-4-methyl-N-[3-[4-[pyrazin-2-ylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide is Cc1cc(Cl)nc(Cl)c1C(=O)NCCC(C)N1CCC(N(Cc2ccsc2)C(=O)Nc2cnccn2)CC1.
What is the InChIKey of 2,6-dichloro-4-methyl-N-[3-[4-[pyrazin-2-ylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide?
The InChIKey is XRUYPBHOGVDDMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31Cl2N7O2S/c1-17-13-21(27)32-24(28)23(17)25(36)31-7-3-18(2)34-10-4-20(5-11-34)35(15-19-6-12-38-16-19)26(37)33-22-14-29-8-9-30-22/h6,8-9,12-14,16,18,20H,3-5,7,10-11,15H2,1-2H3,(H,31,36)(H,30,33,37).
What are the key properties of 2,6-dichloro-4-methyl-N-[3-[4-[pyrazin-2-ylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide?
2,6-dichloro-4-methyl-N-[3-[4-[pyrazin-2-ylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide has a molecular weight of 576.55 g/mol, XLogP of 5.26, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-4-methyl-N-[3-[4-[pyrazin-2-ylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide is sourced from PubChem (CID 15942209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).