N-(3,4-dimethoxyphenyl)-1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrole-2-carboxamide

C21H26N6O3S — CID 46335729

IUPACN-(3,4-dimethoxyphenyl)-1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrole-2-carboxamide
SMILESCCN1CCN(c2nnc(-n3cccc3C(=O)Nc3ccc(OC)c(OC)c3)s2)CC1
InChIInChI=1S/C21H26N6O3S/c1-4-25-10-12-26(13-11-25)20-23-24-21(31-20)27-9-5-6-16(27)19(28)22-15-7-8-17(29-2)18(14-15)30-3/h5-9,14H,4,10-13H2,1-3H3,(H,22,28)
InChIKeyJNZIUNTZSUWEHB-UHFFFAOYSA-N
MW442.55 g/mol
LogP2.74
Rot. Bonds7

About N-(3,4-dimethoxyphenyl)-1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrole-2-carboxamide

N-(3,4-dimethoxyphenyl)-1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrole-2-carboxamide (PubChem CID 46335729) has the molecular formula C21H26N6O3S and a molecular weight of 442.55 g/mol. Its IUPAC name is N-(3,4-dimethoxyphenyl)-1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(3,4-dimethoxyphenyl)-1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrole-2-carboxamide
PubChem CID46335729
Molecular FormulaC21H26N6O3S
Molecular Weight442.55 g/mol
Exact Mass442.18
IUPAC NameN-(3,4-dimethoxyphenyl)-1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrole-2-carboxamide
SMILESCCN1CCN(c2nnc(-n3cccc3C(=O)Nc3ccc(OC)c(OC)c3)s2)CC1
InChIInChI=1S/C21H26N6O3S/c1-4-25-10-12-26(13-11-25)20-23-24-21(31-20)27-9-5-6-16(27)19(28)22-15-7-8-17(29-2)18(14-15)30-3/h5-9,14H,4,10-13H2,1-3H3,(H,22,28)
InChIKeyJNZIUNTZSUWEHB-UHFFFAOYSA-N
XLogP2.74
TPSA84.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.55
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-(3,5-dimethoxyphenyl)-1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrole-2-carboxamide
CID 46335739
N-(2,4-dimethoxyphenyl)-1-[5-(4-propylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrole-2-carboxamide
CID 46335757
1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]-N-[(4-methoxyphenyl)methyl]pyrrole-2-carboxamide
CID 46335745
1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]-N-[(4-methylphenyl)methyl]pyrrole-2-carboxamide
CID 46335747
azepan-1-yl-[1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methanone
CID 20937035
1-[5-(azepan-1-yl)-1,3,4-thiadiazol-2-yl]-N-[2-(4-ethylpiperazin-1-yl)ethyl]pyrrole-2-carboxamide
CID 22510936
N-[[1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]-2,4-dimethoxyaniline
CID 46281779
1-[5-(4-propylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrole-2-carboxylic acid
CID 20885093
N-(3,4-dimethoxyphenyl)-6-(4-ethylpiperazine-1-carbonyl)pyridine-2-carboxamide
CID 109096866
N-[[1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]-3,4-dimethylaniline
CID 46281799
N-[[1-[5-(4-cyclohexylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]-3,4-dimethoxyaniline
CID 46281727
N-(3-methylbutyl)-1-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)pyrrole-2-carboxamide
CID 20936990

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethoxyphenyl)-1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrole-2-carboxamide?
The IUPAC name of N-(3,4-dimethoxyphenyl)-1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrole-2-carboxamide (CID 46335729) is N-(3,4-dimethoxyphenyl)-1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrole-2-carboxamide.
What is the SMILES notation for N-(3,4-dimethoxyphenyl)-1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrole-2-carboxamide?
The canonical SMILES for N-(3,4-dimethoxyphenyl)-1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrole-2-carboxamide is CCN1CCN(c2nnc(-n3cccc3C(=O)Nc3ccc(OC)c(OC)c3)s2)CC1.
What is the InChIKey of N-(3,4-dimethoxyphenyl)-1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrole-2-carboxamide?
The InChIKey is JNZIUNTZSUWEHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O3S/c1-4-25-10-12-26(13-11-25)20-23-24-21(31-20)27-9-5-6-16(27)19(28)22-15-7-8-17(29-2)18(14-15)30-3/h5-9,14H,4,10-13H2,1-3H3,(H,22,28).
What are the key properties of N-(3,4-dimethoxyphenyl)-1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrole-2-carboxamide?
N-(3,4-dimethoxyphenyl)-1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrole-2-carboxamide has a molecular weight of 442.55 g/mol, XLogP of 2.74, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethoxyphenyl)-1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrole-2-carboxamide is sourced from PubChem (CID 46335729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).