N-[3-[butyl(ethyl)amino]propyl]-1-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)pyrrole-2-carboxamide

C21H34N6OS — CID 46335786

IUPACN-[3-[butyl(ethyl)amino]propyl]-1-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)pyrrole-2-carboxamide
SMILESCCCCN(CC)CCCNC(=O)c1cccn1-c1nnc(N2CCCCC2)s1
InChIInChI=1S/C21H34N6OS/c1-3-5-13-25(4-2)14-10-12-22-19(28)18-11-9-17-27(18)21-24-23-20(29-21)26-15-7-6-8-16-26/h9,11,17H,3-8,10,12-16H2,1-2H3,(H,22,28)
InChIKeyQZSJRZYHYVKOJN-UHFFFAOYSA-N
MW418.61 g/mol
LogP3.56
Rot. Bonds11

About N-[3-[butyl(ethyl)amino]propyl]-1-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)pyrrole-2-carboxamide

N-[3-[butyl(ethyl)amino]propyl]-1-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)pyrrole-2-carboxamide (PubChem CID 46335786) has the molecular formula C21H34N6OS and a molecular weight of 418.61 g/mol. Its IUPAC name is N-[3-[butyl(ethyl)amino]propyl]-1-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[3-[butyl(ethyl)amino]propyl]-1-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)pyrrole-2-carboxamide
PubChem CID46335786
Molecular FormulaC21H34N6OS
Molecular Weight418.61 g/mol
Exact Mass418.25
IUPAC NameN-[3-[butyl(ethyl)amino]propyl]-1-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)pyrrole-2-carboxamide
SMILESCCCCN(CC)CCCNC(=O)c1cccn1-c1nnc(N2CCCCC2)s1
InChIInChI=1S/C21H34N6OS/c1-3-5-13-25(4-2)14-10-12-22-19(28)18-11-9-17-27(18)21-24-23-20(29-21)26-15-7-6-8-16-26/h9,11,17H,3-8,10,12-16H2,1-2H3,(H,22,28)
InChIKeyQZSJRZYHYVKOJN-UHFFFAOYSA-N
XLogP3.56
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.61
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[3-[butyl(ethyl)amino]propyl]-1-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)pyrrole-2-carboxamide?
The IUPAC name of N-[3-[butyl(ethyl)amino]propyl]-1-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)pyrrole-2-carboxamide (CID 46335786) is N-[3-[butyl(ethyl)amino]propyl]-1-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)pyrrole-2-carboxamide.
What is the SMILES notation for N-[3-[butyl(ethyl)amino]propyl]-1-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)pyrrole-2-carboxamide?
The canonical SMILES for N-[3-[butyl(ethyl)amino]propyl]-1-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)pyrrole-2-carboxamide is CCCCN(CC)CCCNC(=O)c1cccn1-c1nnc(N2CCCCC2)s1.
What is the InChIKey of N-[3-[butyl(ethyl)amino]propyl]-1-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)pyrrole-2-carboxamide?
The InChIKey is QZSJRZYHYVKOJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N6OS/c1-3-5-13-25(4-2)14-10-12-22-19(28)18-11-9-17-27(18)21-24-23-20(29-21)26-15-7-6-8-16-26/h9,11,17H,3-8,10,12-16H2,1-2H3,(H,22,28).
What are the key properties of N-[3-[butyl(ethyl)amino]propyl]-1-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)pyrrole-2-carboxamide?
N-[3-[butyl(ethyl)amino]propyl]-1-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)pyrrole-2-carboxamide has a molecular weight of 418.61 g/mol, XLogP of 3.56, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[butyl(ethyl)amino]propyl]-1-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)pyrrole-2-carboxamide is sourced from PubChem (CID 46335786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).