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

C21H26N6O2S — CID 46335745

IUPAC1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]-N-[(4-methoxyphenyl)methyl]pyrrole-2-carboxamide
SMILESCCN1CCN(c2nnc(-n3cccc3C(=O)NCc3ccc(OC)cc3)s2)CC1
InChIInChI=1S/C21H26N6O2S/c1-3-25-11-13-26(14-12-25)20-23-24-21(30-20)27-10-4-5-18(27)19(28)22-15-16-6-8-17(29-2)9-7-16/h4-10H,3,11-15H2,1-2H3,(H,22,28)
InChIKeyYRNGJBAQDUGVRU-UHFFFAOYSA-N
MW426.55 g/mol
LogP2.41
Rot. Bonds7

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

1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]-N-[(4-methoxyphenyl)methyl]pyrrole-2-carboxamide (PubChem CID 46335745) has the molecular formula C21H26N6O2S and a molecular weight of 426.55 g/mol. Its IUPAC name is 1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]-N-[(4-methoxyphenyl)methyl]pyrrole-2-carboxamide.

Molecular Properties

Compound Name1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]-N-[(4-methoxyphenyl)methyl]pyrrole-2-carboxamide
PubChem CID46335745
Molecular FormulaC21H26N6O2S
Molecular Weight426.55 g/mol
Exact Mass426.18
IUPAC Name1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]-N-[(4-methoxyphenyl)methyl]pyrrole-2-carboxamide
SMILESCCN1CCN(c2nnc(-n3cccc3C(=O)NCc3ccc(OC)cc3)s2)CC1
InChIInChI=1S/C21H26N6O2S/c1-3-25-11-13-26(14-12-25)20-23-24-21(30-20)27-10-4-5-18(27)19(28)22-15-16-6-8-17(29-2)9-7-16/h4-10H,3,11-15H2,1-2H3,(H,22,28)
InChIKeyYRNGJBAQDUGVRU-UHFFFAOYSA-N
XLogP2.41
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.55
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]-N-[(4-methylphenyl)methyl]pyrrole-2-carboxamide
CID 46335747
N-(3,5-dimethoxyphenyl)-1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrole-2-carboxamide
CID 46335739
N-(3,4-dimethoxyphenyl)-1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrole-2-carboxamide
CID 46335729
1-[5-(azepan-1-yl)-1,3,4-thiadiazol-2-yl]-N-[(2,5-dimethoxyphenyl)methyl]pyrrole-2-carboxamide
CID 22510924
1-[5-(azepan-1-yl)-1,3,4-thiadiazol-2-yl]-N-[2-(4-ethylpiperazin-1-yl)ethyl]pyrrole-2-carboxamide
CID 22510936
N-(2,4-dimethoxyphenyl)-1-[5-(4-propylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrole-2-carboxamide
CID 46335757
N-[[1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]-2,4-dimethoxyaniline
CID 46281779
azepan-1-yl-[1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methanone
CID 20937035
N-ethyl-1-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)pyrrole-2-carboxamide
CID 20937089
1-[5-[2-[(4-ethoxyanilino)methyl]pyrrol-1-yl]-1,3,4-thiadiazol-2-yl]-N-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 20885821
1-[5-(4-propylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrole-2-carboxylic acid
CID 20885093
1-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)-N-(thiophen-2-ylmethyl)pyrrole-2-carboxamide
CID 46335810

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]-N-[(4-methoxyphenyl)methyl]pyrrole-2-carboxamide?
The IUPAC name of 1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]-N-[(4-methoxyphenyl)methyl]pyrrole-2-carboxamide (CID 46335745) is 1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]-N-[(4-methoxyphenyl)methyl]pyrrole-2-carboxamide.
What is the SMILES notation for 1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]-N-[(4-methoxyphenyl)methyl]pyrrole-2-carboxamide?
The canonical SMILES for 1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]-N-[(4-methoxyphenyl)methyl]pyrrole-2-carboxamide is CCN1CCN(c2nnc(-n3cccc3C(=O)NCc3ccc(OC)cc3)s2)CC1.
What is the InChIKey of 1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]-N-[(4-methoxyphenyl)methyl]pyrrole-2-carboxamide?
The InChIKey is YRNGJBAQDUGVRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O2S/c1-3-25-11-13-26(14-12-25)20-23-24-21(30-20)27-10-4-5-18(27)19(28)22-15-16-6-8-17(29-2)9-7-16/h4-10H,3,11-15H2,1-2H3,(H,22,28).
What are the key properties of 1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]-N-[(4-methoxyphenyl)methyl]pyrrole-2-carboxamide?
1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]-N-[(4-methoxyphenyl)methyl]pyrrole-2-carboxamide has a molecular weight of 426.55 g/mol, XLogP of 2.41, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]-N-[(4-methoxyphenyl)methyl]pyrrole-2-carboxamide is sourced from PubChem (CID 46335745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).