N-(4,4-dimethylpentyl)-2-ethylsulfanyl-4-methyl-6-morpholin-4-ylpyridine-3-carboxamide

C20H33N3O2S — CID 56963081

IUPACN-(4,4-dimethylpentyl)-2-ethylsulfanyl-4-methyl-6-morpholin-4-ylpyridine-3-carboxamide
SMILESCCSc1nc(N2CCOCC2)cc(C)c1C(=O)NCCCC(C)(C)C
InChIInChI=1S/C20H33N3O2S/c1-6-26-19-17(18(24)21-9-7-8-20(3,4)5)15(2)14-16(22-19)23-10-12-25-13-11-23/h14H,6-13H2,1-5H3,(H,21,24)
InChIKeySAIJGTVNERGJNH-UHFFFAOYSA-N
MW379.57 g/mol
LogP3.89
Rot. Bonds7

About N-(4,4-dimethylpentyl)-2-ethylsulfanyl-4-methyl-6-morpholin-4-ylpyridine-3-carboxamide

N-(4,4-dimethylpentyl)-2-ethylsulfanyl-4-methyl-6-morpholin-4-ylpyridine-3-carboxamide (PubChem CID 56963081) has the molecular formula C20H33N3O2S and a molecular weight of 379.57 g/mol. Its IUPAC name is N-(4,4-dimethylpentyl)-2-ethylsulfanyl-4-methyl-6-morpholin-4-ylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-(4,4-dimethylpentyl)-2-ethylsulfanyl-4-methyl-6-morpholin-4-ylpyridine-3-carboxamide
PubChem CID56963081
Molecular FormulaC20H33N3O2S
Molecular Weight379.57 g/mol
Exact Mass379.23
IUPAC NameN-(4,4-dimethylpentyl)-2-ethylsulfanyl-4-methyl-6-morpholin-4-ylpyridine-3-carboxamide
SMILESCCSc1nc(N2CCOCC2)cc(C)c1C(=O)NCCCC(C)(C)C
InChIInChI=1S/C20H33N3O2S/c1-6-26-19-17(18(24)21-9-7-8-20(3,4)5)15(2)14-16(22-19)23-10-12-25-13-11-23/h14H,6-13H2,1-5H3,(H,21,24)
InChIKeySAIJGTVNERGJNH-UHFFFAOYSA-N
XLogP3.89
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.57
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4,4-dimethylpentyl)-2-ethylsulfanyl-4-methyl-6-morpholin-4-ylpyridine-3-carboxamide?
The IUPAC name of N-(4,4-dimethylpentyl)-2-ethylsulfanyl-4-methyl-6-morpholin-4-ylpyridine-3-carboxamide (CID 56963081) is N-(4,4-dimethylpentyl)-2-ethylsulfanyl-4-methyl-6-morpholin-4-ylpyridine-3-carboxamide.
What is the SMILES notation for N-(4,4-dimethylpentyl)-2-ethylsulfanyl-4-methyl-6-morpholin-4-ylpyridine-3-carboxamide?
The canonical SMILES for N-(4,4-dimethylpentyl)-2-ethylsulfanyl-4-methyl-6-morpholin-4-ylpyridine-3-carboxamide is CCSc1nc(N2CCOCC2)cc(C)c1C(=O)NCCCC(C)(C)C.
What is the InChIKey of N-(4,4-dimethylpentyl)-2-ethylsulfanyl-4-methyl-6-morpholin-4-ylpyridine-3-carboxamide?
The InChIKey is SAIJGTVNERGJNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O2S/c1-6-26-19-17(18(24)21-9-7-8-20(3,4)5)15(2)14-16(22-19)23-10-12-25-13-11-23/h14H,6-13H2,1-5H3,(H,21,24).
What are the key properties of N-(4,4-dimethylpentyl)-2-ethylsulfanyl-4-methyl-6-morpholin-4-ylpyridine-3-carboxamide?
N-(4,4-dimethylpentyl)-2-ethylsulfanyl-4-methyl-6-morpholin-4-ylpyridine-3-carboxamide has a molecular weight of 379.57 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,4-dimethylpentyl)-2-ethylsulfanyl-4-methyl-6-morpholin-4-ylpyridine-3-carboxamide is sourced from PubChem (CID 56963081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).