2-chloro-6-(ethylamino)-N-(thiolan-2-ylmethyl)pyridine-4-carboxamide

C13H18ClN3OS — CID 80586203

IUPAC2-chloro-6-(ethylamino)-N-(thiolan-2-ylmethyl)pyridine-4-carboxamide
SMILESCCNc1cc(C(=O)NCC2CCCS2)cc(Cl)n1
InChIInChI=1S/C13H18ClN3OS/c1-2-15-12-7-9(6-11(14)17-12)13(18)16-8-10-4-3-5-19-10/h6-7,10H,2-5,8H2,1H3,(H,15,17)(H,16,18)
InChIKeySTCZWJVAYSKVCS-UHFFFAOYSA-N
MW299.83 g/mol
LogP2.79
Rot. Bonds5

About 2-chloro-6-(ethylamino)-N-(thiolan-2-ylmethyl)pyridine-4-carboxamide

2-chloro-6-(ethylamino)-N-(thiolan-2-ylmethyl)pyridine-4-carboxamide (PubChem CID 80586203) has the molecular formula C13H18ClN3OS and a molecular weight of 299.83 g/mol. Its IUPAC name is 2-chloro-6-(ethylamino)-N-(thiolan-2-ylmethyl)pyridine-4-carboxamide.

Molecular Properties

Compound Name2-chloro-6-(ethylamino)-N-(thiolan-2-ylmethyl)pyridine-4-carboxamide
PubChem CID80586203
Molecular FormulaC13H18ClN3OS
Molecular Weight299.83 g/mol
Exact Mass299.09
IUPAC Name2-chloro-6-(ethylamino)-N-(thiolan-2-ylmethyl)pyridine-4-carboxamide
SMILESCCNc1cc(C(=O)NCC2CCCS2)cc(Cl)n1
InChIInChI=1S/C13H18ClN3OS/c1-2-15-12-7-9(6-11(14)17-12)13(18)16-8-10-4-3-5-19-10/h6-7,10H,2-5,8H2,1H3,(H,15,17)(H,16,18)
InChIKeySTCZWJVAYSKVCS-UHFFFAOYSA-N
XLogP2.79
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.83
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-chloro-6-(ethylamino)-N-(thiolan-2-ylmethyl)pyridine-4-carboxamide?
The IUPAC name of 2-chloro-6-(ethylamino)-N-(thiolan-2-ylmethyl)pyridine-4-carboxamide (CID 80586203) is 2-chloro-6-(ethylamino)-N-(thiolan-2-ylmethyl)pyridine-4-carboxamide.
What is the SMILES notation for 2-chloro-6-(ethylamino)-N-(thiolan-2-ylmethyl)pyridine-4-carboxamide?
The canonical SMILES for 2-chloro-6-(ethylamino)-N-(thiolan-2-ylmethyl)pyridine-4-carboxamide is CCNc1cc(C(=O)NCC2CCCS2)cc(Cl)n1.
What is the InChIKey of 2-chloro-6-(ethylamino)-N-(thiolan-2-ylmethyl)pyridine-4-carboxamide?
The InChIKey is STCZWJVAYSKVCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3OS/c1-2-15-12-7-9(6-11(14)17-12)13(18)16-8-10-4-3-5-19-10/h6-7,10H,2-5,8H2,1H3,(H,15,17)(H,16,18).
What are the key properties of 2-chloro-6-(ethylamino)-N-(thiolan-2-ylmethyl)pyridine-4-carboxamide?
2-chloro-6-(ethylamino)-N-(thiolan-2-ylmethyl)pyridine-4-carboxamide has a molecular weight of 299.83 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(ethylamino)-N-(thiolan-2-ylmethyl)pyridine-4-carboxamide is sourced from PubChem (CID 80586203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).