(2,4-dimethylpiperazin-1-yl)-[1-(thiophen-2-ylmethyl)pyrrol-2-yl]methanone

C16H21N3OS — CID 71877353

IUPAC(2,4-dimethylpiperazin-1-yl)-[1-(thiophen-2-ylmethyl)pyrrol-2-yl]methanone
SMILESCC1CN(C)CCN1C(=O)c1cccn1Cc1cccs1
InChIInChI=1S/C16H21N3OS/c1-13-11-17(2)8-9-19(13)16(20)15-6-3-7-18(15)12-14-5-4-10-21-14/h3-7,10,13H,8-9,11-12H2,1-2H3
InChIKeyYOKORPNATXMBRU-UHFFFAOYSA-N
MW303.43 g/mol
LogP2.37
Rot. Bonds3

About (2,4-dimethylpiperazin-1-yl)-[1-(thiophen-2-ylmethyl)pyrrol-2-yl]methanone

(2,4-dimethylpiperazin-1-yl)-[1-(thiophen-2-ylmethyl)pyrrol-2-yl]methanone (PubChem CID 71877353) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is (2,4-dimethylpiperazin-1-yl)-[1-(thiophen-2-ylmethyl)pyrrol-2-yl]methanone.

Molecular Properties

Compound Name(2,4-dimethylpiperazin-1-yl)-[1-(thiophen-2-ylmethyl)pyrrol-2-yl]methanone
PubChem CID71877353
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC Name(2,4-dimethylpiperazin-1-yl)-[1-(thiophen-2-ylmethyl)pyrrol-2-yl]methanone
SMILESCC1CN(C)CCN1C(=O)c1cccn1Cc1cccs1
InChIInChI=1S/C16H21N3OS/c1-13-11-17(2)8-9-19(13)16(20)15-6-3-7-18(15)12-14-5-4-10-21-14/h3-7,10,13H,8-9,11-12H2,1-2H3
InChIKeyYOKORPNATXMBRU-UHFFFAOYSA-N
XLogP2.37
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2,4-dimethylpiperazin-1-yl)-[1-(thiophen-2-ylmethyl)pyrrol-2-yl]methanone?
The IUPAC name of (2,4-dimethylpiperazin-1-yl)-[1-(thiophen-2-ylmethyl)pyrrol-2-yl]methanone (CID 71877353) is (2,4-dimethylpiperazin-1-yl)-[1-(thiophen-2-ylmethyl)pyrrol-2-yl]methanone.
What is the SMILES notation for (2,4-dimethylpiperazin-1-yl)-[1-(thiophen-2-ylmethyl)pyrrol-2-yl]methanone?
The canonical SMILES for (2,4-dimethylpiperazin-1-yl)-[1-(thiophen-2-ylmethyl)pyrrol-2-yl]methanone is CC1CN(C)CCN1C(=O)c1cccn1Cc1cccs1.
What is the InChIKey of (2,4-dimethylpiperazin-1-yl)-[1-(thiophen-2-ylmethyl)pyrrol-2-yl]methanone?
The InChIKey is YOKORPNATXMBRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS/c1-13-11-17(2)8-9-19(13)16(20)15-6-3-7-18(15)12-14-5-4-10-21-14/h3-7,10,13H,8-9,11-12H2,1-2H3.
What are the key properties of (2,4-dimethylpiperazin-1-yl)-[1-(thiophen-2-ylmethyl)pyrrol-2-yl]methanone?
(2,4-dimethylpiperazin-1-yl)-[1-(thiophen-2-ylmethyl)pyrrol-2-yl]methanone has a molecular weight of 303.43 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethylpiperazin-1-yl)-[1-(thiophen-2-ylmethyl)pyrrol-2-yl]methanone is sourced from PubChem (CID 71877353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).