N-(1-anilinopentyl)-3-methyl-2-pyridin-2-ylsulfanylbutanamide

C21H29N3OS — CID 88847352

IUPACN-(1-anilinopentyl)-3-methyl-2-pyridin-2-ylsulfanylbutanamide
SMILESCCCCC(NC(=O)C(Sc1ccccn1)C(C)C)Nc1ccccc1
InChIInChI=1S/C21H29N3OS/c1-4-5-13-18(23-17-11-7-6-8-12-17)24-21(25)20(16(2)3)26-19-14-9-10-15-22-19/h6-12,14-16,18,20,23H,4-5,13H2,1-3H3,(H,24,25)
InChIKeyJRNHJBZATRLFJJ-UHFFFAOYSA-N
MW371.55 g/mol
LogP4.94
Rot. Bonds10

About N-(1-anilinopentyl)-3-methyl-2-pyridin-2-ylsulfanylbutanamide

N-(1-anilinopentyl)-3-methyl-2-pyridin-2-ylsulfanylbutanamide (PubChem CID 88847352) has the molecular formula C21H29N3OS and a molecular weight of 371.55 g/mol. Its IUPAC name is N-(1-anilinopentyl)-3-methyl-2-pyridin-2-ylsulfanylbutanamide.

Molecular Properties

Compound NameN-(1-anilinopentyl)-3-methyl-2-pyridin-2-ylsulfanylbutanamide
PubChem CID88847352
Molecular FormulaC21H29N3OS
Molecular Weight371.55 g/mol
Exact Mass371.20
IUPAC NameN-(1-anilinopentyl)-3-methyl-2-pyridin-2-ylsulfanylbutanamide
SMILESCCCCC(NC(=O)C(Sc1ccccn1)C(C)C)Nc1ccccc1
InChIInChI=1S/C21H29N3OS/c1-4-5-13-18(23-17-11-7-6-8-12-17)24-21(25)20(16(2)3)26-19-14-9-10-15-22-19/h6-12,14-16,18,20,23H,4-5,13H2,1-3H3,(H,24,25)
InChIKeyJRNHJBZATRLFJJ-UHFFFAOYSA-N
XLogP4.94
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.55
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1-anilinopentyl)-3-methyl-2-pyridin-2-ylsulfanylbutanamide?
The IUPAC name of N-(1-anilinopentyl)-3-methyl-2-pyridin-2-ylsulfanylbutanamide (CID 88847352) is N-(1-anilinopentyl)-3-methyl-2-pyridin-2-ylsulfanylbutanamide.
What is the SMILES notation for N-(1-anilinopentyl)-3-methyl-2-pyridin-2-ylsulfanylbutanamide?
The canonical SMILES for N-(1-anilinopentyl)-3-methyl-2-pyridin-2-ylsulfanylbutanamide is CCCCC(NC(=O)C(Sc1ccccn1)C(C)C)Nc1ccccc1.
What is the InChIKey of N-(1-anilinopentyl)-3-methyl-2-pyridin-2-ylsulfanylbutanamide?
The InChIKey is JRNHJBZATRLFJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3OS/c1-4-5-13-18(23-17-11-7-6-8-12-17)24-21(25)20(16(2)3)26-19-14-9-10-15-22-19/h6-12,14-16,18,20,23H,4-5,13H2,1-3H3,(H,24,25).
What are the key properties of N-(1-anilinopentyl)-3-methyl-2-pyridin-2-ylsulfanylbutanamide?
N-(1-anilinopentyl)-3-methyl-2-pyridin-2-ylsulfanylbutanamide has a molecular weight of 371.55 g/mol, XLogP of 4.94, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-anilinopentyl)-3-methyl-2-pyridin-2-ylsulfanylbutanamide is sourced from PubChem (CID 88847352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).