6-chloro-N-[2-[[3-(4-methylsulfanylphenyl)benzoyl]amino]ethyl]pyridine-3-carboxamide

C22H20ClN3O2S — CID 134803352

IUPAC6-chloro-N-[2-[[3-(4-methylsulfanylphenyl)benzoyl]amino]ethyl]pyridine-3-carboxamide
SMILESCSc1ccc(-c2cccc(C(=O)NCCNC(=O)c3ccc(Cl)nc3)c2)cc1
InChIInChI=1S/C22H20ClN3O2S/c1-29-19-8-5-15(6-9-19)16-3-2-4-17(13-16)21(27)24-11-12-25-22(28)18-7-10-20(23)26-14-18/h2-10,13-14H,11-12H2,1H3,(H,24,27)(H,25,28)
InChIKeyMBGLOUVPIJSMOY-UHFFFAOYSA-N
MW425.94 g/mol
LogP4.28
Rot. Bonds7

About 6-chloro-N-[2-[[3-(4-methylsulfanylphenyl)benzoyl]amino]ethyl]pyridine-3-carboxamide

6-chloro-N-[2-[[3-(4-methylsulfanylphenyl)benzoyl]amino]ethyl]pyridine-3-carboxamide (PubChem CID 134803352) has the molecular formula C22H20ClN3O2S and a molecular weight of 425.94 g/mol. Its IUPAC name is 6-chloro-N-[2-[[3-(4-methylsulfanylphenyl)benzoyl]amino]ethyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[2-[[3-(4-methylsulfanylphenyl)benzoyl]amino]ethyl]pyridine-3-carboxamide
PubChem CID134803352
Molecular FormulaC22H20ClN3O2S
Molecular Weight425.94 g/mol
Exact Mass425.10
IUPAC Name6-chloro-N-[2-[[3-(4-methylsulfanylphenyl)benzoyl]amino]ethyl]pyridine-3-carboxamide
SMILESCSc1ccc(-c2cccc(C(=O)NCCNC(=O)c3ccc(Cl)nc3)c2)cc1
InChIInChI=1S/C22H20ClN3O2S/c1-29-19-8-5-15(6-9-19)16-3-2-4-17(13-16)21(27)24-11-12-25-22(28)18-7-10-20(23)26-14-18/h2-10,13-14H,11-12H2,1H3,(H,24,27)(H,25,28)
InChIKeyMBGLOUVPIJSMOY-UHFFFAOYSA-N
XLogP4.28
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.94
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[2-[[3-(4-methylsulfanylphenyl)benzoyl]amino]ethyl]pyridine-3-carboxamide?
The IUPAC name of 6-chloro-N-[2-[[3-(4-methylsulfanylphenyl)benzoyl]amino]ethyl]pyridine-3-carboxamide (CID 134803352) is 6-chloro-N-[2-[[3-(4-methylsulfanylphenyl)benzoyl]amino]ethyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-chloro-N-[2-[[3-(4-methylsulfanylphenyl)benzoyl]amino]ethyl]pyridine-3-carboxamide?
The canonical SMILES for 6-chloro-N-[2-[[3-(4-methylsulfanylphenyl)benzoyl]amino]ethyl]pyridine-3-carboxamide is CSc1ccc(-c2cccc(C(=O)NCCNC(=O)c3ccc(Cl)nc3)c2)cc1.
What is the InChIKey of 6-chloro-N-[2-[[3-(4-methylsulfanylphenyl)benzoyl]amino]ethyl]pyridine-3-carboxamide?
The InChIKey is MBGLOUVPIJSMOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O2S/c1-29-19-8-5-15(6-9-19)16-3-2-4-17(13-16)21(27)24-11-12-25-22(28)18-7-10-20(23)26-14-18/h2-10,13-14H,11-12H2,1H3,(H,24,27)(H,25,28).
What are the key properties of 6-chloro-N-[2-[[3-(4-methylsulfanylphenyl)benzoyl]amino]ethyl]pyridine-3-carboxamide?
6-chloro-N-[2-[[3-(4-methylsulfanylphenyl)benzoyl]amino]ethyl]pyridine-3-carboxamide has a molecular weight of 425.94 g/mol, XLogP of 4.28, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[2-[[3-(4-methylsulfanylphenyl)benzoyl]amino]ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 134803352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).