1-[2-[4-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]piperazin-1-yl]ethyl]-3-[2,4-bis(ethylsulfanyl)-6-methyl-3-pyridinyl]-1-heptylurea

C33H51N7OS3 — CID 22272643

IUPAC1-[2-[4-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]piperazin-1-yl]ethyl]-3-[2,4-bis(ethylsulfanyl)-6-methyl-3-pyridinyl]-1-heptylurea
SMILESCCCCCCCN(CCN1CCN(CCSc2nc3ccccc3[nH]2)CC1)C(=O)Nc1c(SCC)cc(C)nc1SCC
InChIInChI=1S/C33H51N7OS3/c1-5-8-9-10-13-16-40(33(41)37-30-29(42-6-2)25-26(4)34-31(30)43-7-3)22-21-38-17-19-39(20-18-38)23-24-44-32-35-27-14-11-12-15-28(27)36-32/h11-12,14-15,25H,5-10,13,16-24H2,1-4H3,(H,35,36)(H,37,41)
InChIKeyVEHXDHGTWFQGFR-UHFFFAOYSA-N
MW658.02 g/mol
LogP7.70
Rot. Bonds18

About 1-[2-[4-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]piperazin-1-yl]ethyl]-3-[2,4-bis(ethylsulfanyl)-6-methyl-3-pyridinyl]-1-heptylurea

1-[2-[4-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]piperazin-1-yl]ethyl]-3-[2,4-bis(ethylsulfanyl)-6-methyl-3-pyridinyl]-1-heptylurea (PubChem CID 22272643) has the molecular formula C33H51N7OS3 and a molecular weight of 658.02 g/mol. Its IUPAC name is 1-[2-[4-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]piperazin-1-yl]ethyl]-3-[2,4-bis(ethylsulfanyl)-6-methyl-3-pyridinyl]-1-heptylurea.

Molecular Properties

Compound Name1-[2-[4-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]piperazin-1-yl]ethyl]-3-[2,4-bis(ethylsulfanyl)-6-methyl-3-pyridinyl]-1-heptylurea
PubChem CID22272643
Molecular FormulaC33H51N7OS3
Molecular Weight658.02 g/mol
Exact Mass657.33
IUPAC Name1-[2-[4-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]piperazin-1-yl]ethyl]-3-[2,4-bis(ethylsulfanyl)-6-methyl-3-pyridinyl]-1-heptylurea
SMILESCCCCCCCN(CCN1CCN(CCSc2nc3ccccc3[nH]2)CC1)C(=O)Nc1c(SCC)cc(C)nc1SCC
InChIInChI=1S/C33H51N7OS3/c1-5-8-9-10-13-16-40(33(41)37-30-29(42-6-2)25-26(4)34-31(30)43-7-3)22-21-38-17-19-39(20-18-38)23-24-44-32-35-27-14-11-12-15-28(27)36-32/h11-12,14-15,25H,5-10,13,16-24H2,1-4H3,(H,35,36)(H,37,41)
InChIKeyVEHXDHGTWFQGFR-UHFFFAOYSA-N
XLogP7.70
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.02
LogP ≤ 57.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[2-[4-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]piperazin-1-yl]ethyl]-3-[2,4-bis(ethylsulfanyl)-6-methyl-3-pyridinyl]-1-heptylurea with MolForge

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Related Compounds

7-(1H-benzimidazol-2-ylsulfanyl)-N-[2,4-bis(ethylsulfanyl)-6-methyl-3-pyridinyl]heptanamide
CID 22592154
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-[2,4,6-tri(propan-2-yl)phenyl]acetamide
CID 22247154
2-[4-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-(6-methyl-2,4-dipyrrolidin-1-yl-3-pyridinyl)acetamide
CID 21087335
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
3-[2,6-di(propan-2-yl)phenyl]-1-heptyl-1-[2-[4-(3-hydroxypropyl)piperazin-1-yl]ethyl]urea
CID 22272724
2-(2-piperidin-1-ylethylsulfanyl)-1H-benzimidazole;hydrochloride
CID 126475917
2-octadecylsulfanyl-1H-benzimidazole;hydrobromide
CID 54609164
2-pentylsulfanyl-1H-benzimidazole;hydrobromide
CID 171154912
2-(2-piperazin-1-ylethylsulfanyl)-1H-benzimidazole;trihydrochloride
CID 10384617
2-(1H-benzimidazol-2-ylsulfanyl)-N-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]pentanamide
CID 22592169

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]piperazin-1-yl]ethyl]-3-[2,4-bis(ethylsulfanyl)-6-methyl-3-pyridinyl]-1-heptylurea?
The IUPAC name of 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) is 1-[2-[4-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]piperazin-1-yl]ethyl]-3-[2,4-bis(ethylsulfanyl)-6-methyl-3-pyridinyl]-1-heptylurea.
What is the SMILES notation for 1-[2-[4-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]piperazin-1-yl]ethyl]-3-[2,4-bis(ethylsulfanyl)-6-methyl-3-pyridinyl]-1-heptylurea?
The canonical SMILES for 1-[2-[4-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]piperazin-1-yl]ethyl]-3-[2,4-bis(ethylsulfanyl)-6-methyl-3-pyridinyl]-1-heptylurea is CCCCCCCN(CCN1CCN(CCSc2nc3ccccc3[nH]2)CC1)C(=O)Nc1c(SCC)cc(C)nc1SCC.
What is the InChIKey of 1-[2-[4-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]piperazin-1-yl]ethyl]-3-[2,4-bis(ethylsulfanyl)-6-methyl-3-pyridinyl]-1-heptylurea?
The InChIKey is VEHXDHGTWFQGFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H51N7OS3/c1-5-8-9-10-13-16-40(33(41)37-30-29(42-6-2)25-26(4)34-31(30)43-7-3)22-21-38-17-19-39(20-18-38)23-24-44-32-35-27-14-11-12-15-28(27)36-32/h11-12,14-15,25H,5-10,13,16-24H2,1-4H3,(H,35,36)(H,37,41).
What are the key properties of 1-[2-[4-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]piperazin-1-yl]ethyl]-3-[2,4-bis(ethylsulfanyl)-6-methyl-3-pyridinyl]-1-heptylurea?
1-[2-[4-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]piperazin-1-yl]ethyl]-3-[2,4-bis(ethylsulfanyl)-6-methyl-3-pyridinyl]-1-heptylurea has a molecular weight of 658.02 g/mol, XLogP of 7.70, 18 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]piperazin-1-yl]ethyl]-3-[2,4-bis(ethylsulfanyl)-6-methyl-3-pyridinyl]-1-heptylurea is sourced from PubChem (CID 22272643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).