2-[4-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[2,4,6-tri(propan-2-yl)phenyl]acetamide

C30H43N5OS — CID 22247154

IUPAC2-[4-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[2,4,6-tri(propan-2-yl)phenyl]acetamide
SMILESCC(C)c1cc(C(C)C)c(NC(=O)CN2CCN(CCSc3nc4ccccc4[nH]3)CC2)c(C(C)C)c1
InChIInChI=1S/C30H43N5OS/c1-20(2)23-17-24(21(3)4)29(25(18-23)22(5)6)33-28(36)19-35-13-11-34(12-14-35)15-16-37-30-31-26-9-7-8-10-27(26)32-30/h7-10,17-18,20-22H,11-16,19H2,1-6H3,(H,31,32)(H,33,36)
InChIKeyNDJPCANSHGSRGD-UHFFFAOYSA-N
MW521.78 g/mol
LogP6.28
Rot. Bonds10

About 2-[4-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[2,4,6-tri(propan-2-yl)phenyl]acetamide

2-[4-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[2,4,6-tri(propan-2-yl)phenyl]acetamide (PubChem CID 22247154) has the molecular formula C30H43N5OS and a molecular weight of 521.78 g/mol. Its IUPAC name is 2-[4-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[2,4,6-tri(propan-2-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-[4-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[2,4,6-tri(propan-2-yl)phenyl]acetamide
PubChem CID22247154
Molecular FormulaC30H43N5OS
Molecular Weight521.78 g/mol
Exact Mass521.32
IUPAC Name2-[4-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[2,4,6-tri(propan-2-yl)phenyl]acetamide
SMILESCC(C)c1cc(C(C)C)c(NC(=O)CN2CCN(CCSc3nc4ccccc4[nH]3)CC2)c(C(C)C)c1
InChIInChI=1S/C30H43N5OS/c1-20(2)23-17-24(21(3)4)29(25(18-23)22(5)6)33-28(36)19-35-13-11-34(12-14-35)15-16-37-30-31-26-9-7-8-10-27(26)32-30/h7-10,17-18,20-22H,11-16,19H2,1-6H3,(H,31,32)(H,33,36)
InChIKeyNDJPCANSHGSRGD-UHFFFAOYSA-N
XLogP6.28
TPSA64.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.78
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]acetamide;hydrochloride
CID 10256727
2-[4-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-(6-methyl-2,4-dipyrrolidin-1-yl-3-pyridinyl)acetamide
CID 21087335
2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-N-[2,6-di(propan-2-yl)phenyl]acetamide
CID 86885522
2-[4-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[4-methoxy-2,6-di(propan-2-yl)phenyl]acetamide
CID 22272847
1-[2-[4-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]piperazin-1-yl]ethyl]-3-[2,4-bis(ethylsulfanyl)-6-methyl-3-pyridinyl]-1-heptylurea
CID 22272643
2-[4-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]piperazin-1-yl]-N-(4-methylphenyl)acetamide
CID 25341486
2-(2-piperidin-1-ylethylsulfanyl)-1H-benzimidazole;hydrochloride
CID 126475917
2-(2-piperazin-1-ylethylsulfanyl)-1H-benzimidazole;trihydrochloride
CID 10384617
2-(2-piperazin-1-ylethylsulfanyl)-1H-benzimidazole;bis(2,2,2-trifluoroacetic acid)
CID 22272817
5-(1H-benzimidazol-2-ylsulfanyl)-N-[6-methyl-2,4-bis(propan-2-ylsulfanyl)-3-pyridinyl]pentanamide
CID 22592096
6-(1H-benzimidazol-2-ylsulfanyl)-N-[6-methyl-2,4-bis(propan-2-ylsulfanyl)-3-pyridinyl]hexanamide
CID 22592182
2-(1H-benzimidazol-2-ylsulfanyl)-N-[[(2S)-butan-2-yl]carbamoyl]acetamide
CID 7756214

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[2,4,6-tri(propan-2-yl)phenyl]acetamide?
The IUPAC name of 2-[4-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[2,4,6-tri(propan-2-yl)phenyl]acetamide (CID 22247154) is 2-[4-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[2,4,6-tri(propan-2-yl)phenyl]acetamide.
What is the SMILES notation for 2-[4-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[2,4,6-tri(propan-2-yl)phenyl]acetamide?
The canonical SMILES for 2-[4-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[2,4,6-tri(propan-2-yl)phenyl]acetamide is CC(C)c1cc(C(C)C)c(NC(=O)CN2CCN(CCSc3nc4ccccc4[nH]3)CC2)c(C(C)C)c1.
What is the InChIKey of 2-[4-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[2,4,6-tri(propan-2-yl)phenyl]acetamide?
The InChIKey is NDJPCANSHGSRGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43N5OS/c1-20(2)23-17-24(21(3)4)29(25(18-23)22(5)6)33-28(36)19-35-13-11-34(12-14-35)15-16-37-30-31-26-9-7-8-10-27(26)32-30/h7-10,17-18,20-22H,11-16,19H2,1-6H3,(H,31,32)(H,33,36).
What are the key properties of 2-[4-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[2,4,6-tri(propan-2-yl)phenyl]acetamide?
2-[4-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[2,4,6-tri(propan-2-yl)phenyl]acetamide has a molecular weight of 521.78 g/mol, XLogP of 6.28, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[2,4,6-tri(propan-2-yl)phenyl]acetamide is sourced from PubChem (CID 22247154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).