N-[2-(N-ethylanilino)ethyl]-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide

C22H28N6OS — CID 5308042

IUPACN-[2-(N-ethylanilino)ethyl]-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
SMILESCCN(CCNC(=O)C1CCN(c2nnc(-n3cccc3)s2)CC1)c1ccccc1
InChIInChI=1S/C22H28N6OS/c1-2-26(19-8-4-3-5-9-19)17-12-23-20(29)18-10-15-28(16-11-18)22-25-24-21(30-22)27-13-6-7-14-27/h3-9,13-14,18H,2,10-12,15-17H2,1H3,(H,23,29)
InChIKeyBKIZLTPTKMVSOZ-UHFFFAOYSA-N
MW424.57 g/mol
LogP3.19
Rot. Bonds8

About N-[2-(N-ethylanilino)ethyl]-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide

N-[2-(N-ethylanilino)ethyl]-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide (PubChem CID 5308042) has the molecular formula C22H28N6OS and a molecular weight of 424.57 g/mol. Its IUPAC name is N-[2-(N-ethylanilino)ethyl]-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(N-ethylanilino)ethyl]-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
PubChem CID5308042
Molecular FormulaC22H28N6OS
Molecular Weight424.57 g/mol
Exact Mass424.20
IUPAC NameN-[2-(N-ethylanilino)ethyl]-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
SMILESCCN(CCNC(=O)C1CCN(c2nnc(-n3cccc3)s2)CC1)c1ccccc1
InChIInChI=1S/C22H28N6OS/c1-2-26(19-8-4-3-5-9-19)17-12-23-20(29)18-10-15-28(16-11-18)22-25-24-21(30-22)27-13-6-7-14-27/h3-9,13-14,18H,2,10-12,15-17H2,1H3,(H,23,29)
InChIKeyBKIZLTPTKMVSOZ-UHFFFAOYSA-N
XLogP3.19
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(N-ethylanilino)ethyl]-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide?
The IUPAC name of N-[2-(N-ethylanilino)ethyl]-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide (CID 5308042) is N-[2-(N-ethylanilino)ethyl]-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide.
What is the SMILES notation for N-[2-(N-ethylanilino)ethyl]-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide?
The canonical SMILES for N-[2-(N-ethylanilino)ethyl]-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide is CCN(CCNC(=O)C1CCN(c2nnc(-n3cccc3)s2)CC1)c1ccccc1.
What is the InChIKey of N-[2-(N-ethylanilino)ethyl]-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide?
The InChIKey is BKIZLTPTKMVSOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6OS/c1-2-26(19-8-4-3-5-9-19)17-12-23-20(29)18-10-15-28(16-11-18)22-25-24-21(30-22)27-13-6-7-14-27/h3-9,13-14,18H,2,10-12,15-17H2,1H3,(H,23,29).
What are the key properties of N-[2-(N-ethylanilino)ethyl]-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide?
N-[2-(N-ethylanilino)ethyl]-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide has a molecular weight of 424.57 g/mol, XLogP of 3.19, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(N-ethylanilino)ethyl]-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide is sourced from PubChem (CID 5308042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).