2-[4-(1-propan-2-ylbenzimidazol-2-yl)piperazin-1-yl]-N-(thiophen-2-ylmethyl)acetamide

C21H27N5OS — CID 646377

IUPAC2-[4-(1-propan-2-ylbenzimidazol-2-yl)piperazin-1-yl]-N-(thiophen-2-ylmethyl)acetamide
SMILESCC(C)n1c(N2CCN(CC(=O)NCc3cccs3)CC2)nc2ccccc21
InChIInChI=1S/C21H27N5OS/c1-16(2)26-19-8-4-3-7-18(19)23-21(26)25-11-9-24(10-12-25)15-20(27)22-14-17-6-5-13-28-17/h3-8,13,16H,9-12,14-15H2,1-2H3,(H,22,27)
InChIKeyYSDKJGQNTUWDKW-UHFFFAOYSA-N
MW397.55 g/mol
LogP3.12
Rot. Bonds6

About 2-[4-(1-propan-2-ylbenzimidazol-2-yl)piperazin-1-yl]-N-(thiophen-2-ylmethyl)acetamide

2-[4-(1-propan-2-ylbenzimidazol-2-yl)piperazin-1-yl]-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 646377) has the molecular formula C21H27N5OS and a molecular weight of 397.55 g/mol. Its IUPAC name is 2-[4-(1-propan-2-ylbenzimidazol-2-yl)piperazin-1-yl]-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[4-(1-propan-2-ylbenzimidazol-2-yl)piperazin-1-yl]-N-(thiophen-2-ylmethyl)acetamide
PubChem CID646377
Molecular FormulaC21H27N5OS
Molecular Weight397.55 g/mol
Exact Mass397.19
IUPAC Name2-[4-(1-propan-2-ylbenzimidazol-2-yl)piperazin-1-yl]-N-(thiophen-2-ylmethyl)acetamide
SMILESCC(C)n1c(N2CCN(CC(=O)NCc3cccs3)CC2)nc2ccccc21
InChIInChI=1S/C21H27N5OS/c1-16(2)26-19-8-4-3-7-18(19)23-21(26)25-11-9-24(10-12-25)15-20(27)22-14-17-6-5-13-28-17/h3-8,13,16H,9-12,14-15H2,1-2H3,(H,22,27)
InChIKeyYSDKJGQNTUWDKW-UHFFFAOYSA-N
XLogP3.12
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.55
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-propan-2-ylbenzimidazol-2-yl)piperazin-1-yl]-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of 2-[4-(1-propan-2-ylbenzimidazol-2-yl)piperazin-1-yl]-N-(thiophen-2-ylmethyl)acetamide (CID 646377) is 2-[4-(1-propan-2-ylbenzimidazol-2-yl)piperazin-1-yl]-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[4-(1-propan-2-ylbenzimidazol-2-yl)piperazin-1-yl]-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for 2-[4-(1-propan-2-ylbenzimidazol-2-yl)piperazin-1-yl]-N-(thiophen-2-ylmethyl)acetamide is CC(C)n1c(N2CCN(CC(=O)NCc3cccs3)CC2)nc2ccccc21.
What is the InChIKey of 2-[4-(1-propan-2-ylbenzimidazol-2-yl)piperazin-1-yl]-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is YSDKJGQNTUWDKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5OS/c1-16(2)26-19-8-4-3-7-18(19)23-21(26)25-11-9-24(10-12-25)15-20(27)22-14-17-6-5-13-28-17/h3-8,13,16H,9-12,14-15H2,1-2H3,(H,22,27).
What are the key properties of 2-[4-(1-propan-2-ylbenzimidazol-2-yl)piperazin-1-yl]-N-(thiophen-2-ylmethyl)acetamide?
2-[4-(1-propan-2-ylbenzimidazol-2-yl)piperazin-1-yl]-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 397.55 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-propan-2-ylbenzimidazol-2-yl)piperazin-1-yl]-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 646377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).