6-[butyl(ethyl)amino]-N-hexan-3-yl-2-propan-2-ylsulfanylpyridine-3-carboxamide

C21H37N3OS — CID 143664451

IUPAC6-[butyl(ethyl)amino]-N-hexan-3-yl-2-propan-2-ylsulfanylpyridine-3-carboxamide
SMILESCCCCN(CC)c1ccc(C(=O)NC(CC)CCC)c(SC(C)C)n1
InChIInChI=1S/C21H37N3OS/c1-7-11-15-24(10-4)19-14-13-18(21(23-19)26-16(5)6)20(25)22-17(9-3)12-8-2/h13-14,16-17H,7-12,15H2,1-6H3,(H,22,25)
InChIKeyFTQIPGXHWMJOGZ-UHFFFAOYSA-N
MW379.61 g/mol
LogP5.52
Rot. Bonds12

About 6-[butyl(ethyl)amino]-N-hexan-3-yl-2-propan-2-ylsulfanylpyridine-3-carboxamide

6-[butyl(ethyl)amino]-N-hexan-3-yl-2-propan-2-ylsulfanylpyridine-3-carboxamide (PubChem CID 143664451) has the molecular formula C21H37N3OS and a molecular weight of 379.61 g/mol. Its IUPAC name is 6-[butyl(ethyl)amino]-N-hexan-3-yl-2-propan-2-ylsulfanylpyridine-3-carboxamide.

Molecular Properties

Compound Name6-[butyl(ethyl)amino]-N-hexan-3-yl-2-propan-2-ylsulfanylpyridine-3-carboxamide
PubChem CID143664451
Molecular FormulaC21H37N3OS
Molecular Weight379.61 g/mol
Exact Mass379.27
IUPAC Name6-[butyl(ethyl)amino]-N-hexan-3-yl-2-propan-2-ylsulfanylpyridine-3-carboxamide
SMILESCCCCN(CC)c1ccc(C(=O)NC(CC)CCC)c(SC(C)C)n1
InChIInChI=1S/C21H37N3OS/c1-7-11-15-24(10-4)19-14-13-18(21(23-19)26-16(5)6)20(25)22-17(9-3)12-8-2/h13-14,16-17H,7-12,15H2,1-6H3,(H,22,25)
InChIKeyFTQIPGXHWMJOGZ-UHFFFAOYSA-N
XLogP5.52
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.61
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[butyl(ethyl)amino]-N-hexan-3-yl-2-propan-2-ylsulfanylpyridine-3-carboxamide?
The IUPAC name of 6-[butyl(ethyl)amino]-N-hexan-3-yl-2-propan-2-ylsulfanylpyridine-3-carboxamide (CID 143664451) is 6-[butyl(ethyl)amino]-N-hexan-3-yl-2-propan-2-ylsulfanylpyridine-3-carboxamide.
What is the SMILES notation for 6-[butyl(ethyl)amino]-N-hexan-3-yl-2-propan-2-ylsulfanylpyridine-3-carboxamide?
The canonical SMILES for 6-[butyl(ethyl)amino]-N-hexan-3-yl-2-propan-2-ylsulfanylpyridine-3-carboxamide is CCCCN(CC)c1ccc(C(=O)NC(CC)CCC)c(SC(C)C)n1.
What is the InChIKey of 6-[butyl(ethyl)amino]-N-hexan-3-yl-2-propan-2-ylsulfanylpyridine-3-carboxamide?
The InChIKey is FTQIPGXHWMJOGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N3OS/c1-7-11-15-24(10-4)19-14-13-18(21(23-19)26-16(5)6)20(25)22-17(9-3)12-8-2/h13-14,16-17H,7-12,15H2,1-6H3,(H,22,25).
What are the key properties of 6-[butyl(ethyl)amino]-N-hexan-3-yl-2-propan-2-ylsulfanylpyridine-3-carboxamide?
6-[butyl(ethyl)amino]-N-hexan-3-yl-2-propan-2-ylsulfanylpyridine-3-carboxamide has a molecular weight of 379.61 g/mol, XLogP of 5.52, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[butyl(ethyl)amino]-N-hexan-3-yl-2-propan-2-ylsulfanylpyridine-3-carboxamide is sourced from PubChem (CID 143664451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).