[2-(2,5-dimethylpyrrol-1-yl)thiophen-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone

C20H22N4OS — CID 86907595

IUPAC[2-(2,5-dimethylpyrrol-1-yl)thiophen-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone
SMILESCc1ccc(C)n1-c1sccc1C(=O)N1CCN(c2ccncc2)CC1
InChIInChI=1S/C20H22N4OS/c1-15-3-4-16(2)24(15)20-18(7-14-26-20)19(25)23-12-10-22(11-13-23)17-5-8-21-9-6-17/h3-9,14H,10-13H2,1-2H3
InChIKeyWCQCZDSSFQQAFM-UHFFFAOYSA-N
MW366.49 g/mol
LogP3.51
Rot. Bonds3

About [2-(2,5-dimethylpyrrol-1-yl)thiophen-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone

[2-(2,5-dimethylpyrrol-1-yl)thiophen-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone (PubChem CID 86907595) has the molecular formula C20H22N4OS and a molecular weight of 366.49 g/mol. Its IUPAC name is [2-(2,5-dimethylpyrrol-1-yl)thiophen-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[2-(2,5-dimethylpyrrol-1-yl)thiophen-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone
PubChem CID86907595
Molecular FormulaC20H22N4OS
Molecular Weight366.49 g/mol
Exact Mass366.15
IUPAC Name[2-(2,5-dimethylpyrrol-1-yl)thiophen-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone
SMILESCc1ccc(C)n1-c1sccc1C(=O)N1CCN(c2ccncc2)CC1
InChIInChI=1S/C20H22N4OS/c1-15-3-4-16(2)24(15)20-18(7-14-26-20)19(25)23-12-10-22(11-13-23)17-5-8-21-9-6-17/h3-9,14H,10-13H2,1-2H3
InChIKeyWCQCZDSSFQQAFM-UHFFFAOYSA-N
XLogP3.51
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[2-(2,5-dimethylpyrrol-1-yl)thiophene-3-carbonyl]piperazin-1-yl]-phenylmethanone
CID 9462360
naphthalen-1-yl-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 31565762
(5-fluoro-2-methoxyphenyl)-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 38029328
(3-aminopyrazin-2-yl)-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 43048920
(4-tert-butylphenyl)-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 9228417
(2,4-dimethoxyphenyl)-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 9228487
N-(4-methyl-1,3-thiazol-2-yl)-4-pyridin-4-ylpiperazine-1-carboxamide
CID 86986799
furan-3-yl-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 43048919
methyl 2-oxo-2-(4-pyridin-4-ylpiperazin-1-yl)acetate
CID 67665335
2-(3,4-dimethylphenyl)sulfanyl-1-(4-pyridin-4-ylpiperazin-1-yl)ethanone
CID 9254790
[4-(4-methoxyphenyl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 1244092
2-amino-7-(4-pyridin-4-ylpiperazine-1-carbonyl)-3H-thieno[3,2-d]pyrimidin-4-one
CID 137223356

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethylpyrrol-1-yl)thiophen-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone?
The IUPAC name of [2-(2,5-dimethylpyrrol-1-yl)thiophen-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone (CID 86907595) is [2-(2,5-dimethylpyrrol-1-yl)thiophen-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [2-(2,5-dimethylpyrrol-1-yl)thiophen-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone?
The canonical SMILES for [2-(2,5-dimethylpyrrol-1-yl)thiophen-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone is Cc1ccc(C)n1-c1sccc1C(=O)N1CCN(c2ccncc2)CC1.
What is the InChIKey of [2-(2,5-dimethylpyrrol-1-yl)thiophen-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone?
The InChIKey is WCQCZDSSFQQAFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4OS/c1-15-3-4-16(2)24(15)20-18(7-14-26-20)19(25)23-12-10-22(11-13-23)17-5-8-21-9-6-17/h3-9,14H,10-13H2,1-2H3.
What are the key properties of [2-(2,5-dimethylpyrrol-1-yl)thiophen-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone?
[2-(2,5-dimethylpyrrol-1-yl)thiophen-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone has a molecular weight of 366.49 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethylpyrrol-1-yl)thiophen-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 86907595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).