N-[2-[butyl(methyl)amino]ethyl]-1-(6-ethyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide

C22H34N4OS — CID 15987819

IUPACN-[2-[butyl(methyl)amino]ethyl]-1-(6-ethyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
SMILESCCCCN(C)CCNC(=O)C1CCN(c2nc3ccc(CC)cc3s2)CC1
InChIInChI=1S/C22H34N4OS/c1-4-6-12-25(3)15-11-23-21(27)18-9-13-26(14-10-18)22-24-19-8-7-17(5-2)16-20(19)28-22/h7-8,16,18H,4-6,9-15H2,1-3H3,(H,23,27)
InChIKeyIUZPHVKJWOBQSG-UHFFFAOYSA-N
MW402.61 g/mol
LogP3.92
Rot. Bonds9

About N-[2-[butyl(methyl)amino]ethyl]-1-(6-ethyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide

N-[2-[butyl(methyl)amino]ethyl]-1-(6-ethyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide (PubChem CID 15987819) has the molecular formula C22H34N4OS and a molecular weight of 402.61 g/mol. Its IUPAC name is N-[2-[butyl(methyl)amino]ethyl]-1-(6-ethyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-[butyl(methyl)amino]ethyl]-1-(6-ethyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
PubChem CID15987819
Molecular FormulaC22H34N4OS
Molecular Weight402.61 g/mol
Exact Mass402.25
IUPAC NameN-[2-[butyl(methyl)amino]ethyl]-1-(6-ethyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
SMILESCCCCN(C)CCNC(=O)C1CCN(c2nc3ccc(CC)cc3s2)CC1
InChIInChI=1S/C22H34N4OS/c1-4-6-12-25(3)15-11-23-21(27)18-9-13-26(14-10-18)22-24-19-8-7-17(5-2)16-20(19)28-22/h7-8,16,18H,4-6,9-15H2,1-3H3,(H,23,27)
InChIKeyIUZPHVKJWOBQSG-UHFFFAOYSA-N
XLogP3.92
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.61
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[butyl(methyl)amino]ethyl]-1-(6-ethyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide?
The IUPAC name of N-[2-[butyl(methyl)amino]ethyl]-1-(6-ethyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide (CID 15987819) is N-[2-[butyl(methyl)amino]ethyl]-1-(6-ethyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide.
What is the SMILES notation for N-[2-[butyl(methyl)amino]ethyl]-1-(6-ethyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide?
The canonical SMILES for N-[2-[butyl(methyl)amino]ethyl]-1-(6-ethyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide is CCCCN(C)CCNC(=O)C1CCN(c2nc3ccc(CC)cc3s2)CC1.
What is the InChIKey of N-[2-[butyl(methyl)amino]ethyl]-1-(6-ethyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide?
The InChIKey is IUZPHVKJWOBQSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4OS/c1-4-6-12-25(3)15-11-23-21(27)18-9-13-26(14-10-18)22-24-19-8-7-17(5-2)16-20(19)28-22/h7-8,16,18H,4-6,9-15H2,1-3H3,(H,23,27).
What are the key properties of N-[2-[butyl(methyl)amino]ethyl]-1-(6-ethyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide?
N-[2-[butyl(methyl)amino]ethyl]-1-(6-ethyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide has a molecular weight of 402.61 g/mol, XLogP of 3.92, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[butyl(methyl)amino]ethyl]-1-(6-ethyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide is sourced from PubChem (CID 15987819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).