2-[4-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-(6-methyl-2,4-dipyrrolidin-1-yl-3-pyridinyl)acetamide

C29H40N8OS — CID 21087335

IUPAC2-[4-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-(6-methyl-2,4-dipyrrolidin-1-yl-3-pyridinyl)acetamide
SMILESCc1cc(N2CCCC2)c(NC(=O)CN2CCN(CCSc3nc4ccccc4[nH]3)CC2)c(N2CCCC2)n1
InChIInChI=1S/C29H40N8OS/c1-22-20-25(36-10-4-5-11-36)27(28(30-22)37-12-6-7-13-37)33-26(38)21-35-16-14-34(15-17-35)18-19-39-29-31-23-8-2-3-9-24(23)32-29/h2-3,8-9,20H,4-7,10-19,21H2,1H3,(H,31,32)(H,33,38)
InChIKeyNIFPEGUAGQWMML-UHFFFAOYSA-N
MW548.76 g/mol
LogP3.82
Rot. Bonds9

About 2-[4-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-(6-methyl-2,4-dipyrrolidin-1-yl-3-pyridinyl)acetamide

2-[4-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-(6-methyl-2,4-dipyrrolidin-1-yl-3-pyridinyl)acetamide (PubChem CID 21087335) has the molecular formula C29H40N8OS and a molecular weight of 548.76 g/mol. Its IUPAC name is 2-[4-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-(6-methyl-2,4-dipyrrolidin-1-yl-3-pyridinyl)acetamide.

Molecular Properties

Compound Name2-[4-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-(6-methyl-2,4-dipyrrolidin-1-yl-3-pyridinyl)acetamide
PubChem CID21087335
Molecular FormulaC29H40N8OS
Molecular Weight548.76 g/mol
Exact Mass548.30
IUPAC Name2-[4-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-(6-methyl-2,4-dipyrrolidin-1-yl-3-pyridinyl)acetamide
SMILESCc1cc(N2CCCC2)c(NC(=O)CN2CCN(CCSc3nc4ccccc4[nH]3)CC2)c(N2CCCC2)n1
InChIInChI=1S/C29H40N8OS/c1-22-20-25(36-10-4-5-11-36)27(28(30-22)37-12-6-7-13-37)33-26(38)21-35-16-14-34(15-17-35)18-19-39-29-31-23-8-2-3-9-24(23)32-29/h2-3,8-9,20H,4-7,10-19,21H2,1H3,(H,31,32)(H,33,38)
InChIKeyNIFPEGUAGQWMML-UHFFFAOYSA-N
XLogP3.82
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.76
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-(6-methyl-2,4-dipyrrolidin-1-yl-3-pyridinyl)acetamide?
The IUPAC name of 2-[4-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-(6-methyl-2,4-dipyrrolidin-1-yl-3-pyridinyl)acetamide (CID 21087335) is 2-[4-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-(6-methyl-2,4-dipyrrolidin-1-yl-3-pyridinyl)acetamide.
What is the SMILES notation for 2-[4-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-(6-methyl-2,4-dipyrrolidin-1-yl-3-pyridinyl)acetamide?
The canonical SMILES for 2-[4-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-(6-methyl-2,4-dipyrrolidin-1-yl-3-pyridinyl)acetamide is Cc1cc(N2CCCC2)c(NC(=O)CN2CCN(CCSc3nc4ccccc4[nH]3)CC2)c(N2CCCC2)n1.
What is the InChIKey of 2-[4-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-(6-methyl-2,4-dipyrrolidin-1-yl-3-pyridinyl)acetamide?
The InChIKey is NIFPEGUAGQWMML-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N8OS/c1-22-20-25(36-10-4-5-11-36)27(28(30-22)37-12-6-7-13-37)33-26(38)21-35-16-14-34(15-17-35)18-19-39-29-31-23-8-2-3-9-24(23)32-29/h2-3,8-9,20H,4-7,10-19,21H2,1H3,(H,31,32)(H,33,38).
What are the key properties of 2-[4-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-(6-methyl-2,4-dipyrrolidin-1-yl-3-pyridinyl)acetamide?
2-[4-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-(6-methyl-2,4-dipyrrolidin-1-yl-3-pyridinyl)acetamide has a molecular weight of 548.76 g/mol, XLogP of 3.82, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-(6-methyl-2,4-dipyrrolidin-1-yl-3-pyridinyl)acetamide is sourced from PubChem (CID 21087335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).