2-[2-(2,5-dimethylpyrrol-1-yl)-1,3-thiazol-4-yl]-1-[4-[2-(tetrazol-1-yl)acetyl]piperazin-1-yl]ethanone

C18H22N8O2S — CID 112844390

IUPAC2-[2-(2,5-dimethylpyrrol-1-yl)-1,3-thiazol-4-yl]-1-[4-[2-(tetrazol-1-yl)acetyl]piperazin-1-yl]ethanone
SMILESCc1ccc(C)n1-c1nc(CC(=O)N2CCN(C(=O)Cn3cnnn3)CC2)cs1
InChIInChI=1S/C18H22N8O2S/c1-13-3-4-14(2)26(13)18-20-15(11-29-18)9-16(27)23-5-7-24(8-6-23)17(28)10-25-12-19-21-22-25/h3-4,11-12H,5-10H2,1-2H3
InChIKeyMDFKIVZMMGIAJU-UHFFFAOYSA-N
MW414.50 g/mol
LogP0.45
Rot. Bonds5

About 2-[2-(2,5-dimethylpyrrol-1-yl)-1,3-thiazol-4-yl]-1-[4-[2-(tetrazol-1-yl)acetyl]piperazin-1-yl]ethanone

2-[2-(2,5-dimethylpyrrol-1-yl)-1,3-thiazol-4-yl]-1-[4-[2-(tetrazol-1-yl)acetyl]piperazin-1-yl]ethanone (PubChem CID 112844390) has the molecular formula C18H22N8O2S and a molecular weight of 414.50 g/mol. Its IUPAC name is 2-[2-(2,5-dimethylpyrrol-1-yl)-1,3-thiazol-4-yl]-1-[4-[2-(tetrazol-1-yl)acetyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[2-(2,5-dimethylpyrrol-1-yl)-1,3-thiazol-4-yl]-1-[4-[2-(tetrazol-1-yl)acetyl]piperazin-1-yl]ethanone
PubChem CID112844390
Molecular FormulaC18H22N8O2S
Molecular Weight414.50 g/mol
Exact Mass414.16
IUPAC Name2-[2-(2,5-dimethylpyrrol-1-yl)-1,3-thiazol-4-yl]-1-[4-[2-(tetrazol-1-yl)acetyl]piperazin-1-yl]ethanone
SMILESCc1ccc(C)n1-c1nc(CC(=O)N2CCN(C(=O)Cn3cnnn3)CC2)cs1
InChIInChI=1S/C18H22N8O2S/c1-13-3-4-14(2)26(13)18-20-15(11-29-18)9-16(27)23-5-7-24(8-6-23)17(28)10-25-12-19-21-22-25/h3-4,11-12H,5-10H2,1-2H3
InChIKeyMDFKIVZMMGIAJU-UHFFFAOYSA-N
XLogP0.45
TPSA102.04 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,5-dimethylpyrrol-1-yl)-1,3-thiazol-4-yl]-1-[4-[2-(tetrazol-1-yl)acetyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-[2-(2,5-dimethylpyrrol-1-yl)-1,3-thiazol-4-yl]-1-[4-[2-(tetrazol-1-yl)acetyl]piperazin-1-yl]ethanone (CID 112844390) is 2-[2-(2,5-dimethylpyrrol-1-yl)-1,3-thiazol-4-yl]-1-[4-[2-(tetrazol-1-yl)acetyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[2-(2,5-dimethylpyrrol-1-yl)-1,3-thiazol-4-yl]-1-[4-[2-(tetrazol-1-yl)acetyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-[2-(2,5-dimethylpyrrol-1-yl)-1,3-thiazol-4-yl]-1-[4-[2-(tetrazol-1-yl)acetyl]piperazin-1-yl]ethanone is Cc1ccc(C)n1-c1nc(CC(=O)N2CCN(C(=O)Cn3cnnn3)CC2)cs1.
What is the InChIKey of 2-[2-(2,5-dimethylpyrrol-1-yl)-1,3-thiazol-4-yl]-1-[4-[2-(tetrazol-1-yl)acetyl]piperazin-1-yl]ethanone?
The InChIKey is MDFKIVZMMGIAJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N8O2S/c1-13-3-4-14(2)26(13)18-20-15(11-29-18)9-16(27)23-5-7-24(8-6-23)17(28)10-25-12-19-21-22-25/h3-4,11-12H,5-10H2,1-2H3.
What are the key properties of 2-[2-(2,5-dimethylpyrrol-1-yl)-1,3-thiazol-4-yl]-1-[4-[2-(tetrazol-1-yl)acetyl]piperazin-1-yl]ethanone?
2-[2-(2,5-dimethylpyrrol-1-yl)-1,3-thiazol-4-yl]-1-[4-[2-(tetrazol-1-yl)acetyl]piperazin-1-yl]ethanone has a molecular weight of 414.50 g/mol, XLogP of 0.45, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,5-dimethylpyrrol-1-yl)-1,3-thiazol-4-yl]-1-[4-[2-(tetrazol-1-yl)acetyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 112844390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).