2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]but-2-enenitrile

C25H27N5O3S — CID 135932925

IUPAC2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]but-2-enenitrile
SMILESN#CC(=C(O)CN1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1)c1nc2ccccc2[nH]1
InChIInChI=1S/C25H27N5O3S/c26-16-21(25-27-22-7-3-4-8-23(22)28-25)24(31)17-29-11-13-30(14-12-29)34(32,33)20-10-9-18-5-1-2-6-19(18)15-20/h3-4,7-10,15,31H,1-2,5-6,11-14,17H2,(H,27,28)
InChIKeyNJKMJLNPCOJQBT-UHFFFAOYSA-N
MW477.59 g/mol
LogP3.24
Rot. Bonds5

About 2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]but-2-enenitrile

2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]but-2-enenitrile (PubChem CID 135932925) has the molecular formula C25H27N5O3S and a molecular weight of 477.59 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]but-2-enenitrile.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]but-2-enenitrile
PubChem CID135932925
Molecular FormulaC25H27N5O3S
Molecular Weight477.59 g/mol
Exact Mass477.18
IUPAC Name2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]but-2-enenitrile
SMILESN#CC(=C(O)CN1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1)c1nc2ccccc2[nH]1
InChIInChI=1S/C25H27N5O3S/c26-16-21(25-27-22-7-3-4-8-23(22)28-25)24(31)17-29-11-13-30(14-12-29)34(32,33)20-10-9-18-5-1-2-6-19(18)15-20/h3-4,7-10,15,31H,1-2,5-6,11-14,17H2,(H,27,28)
InChIKeyNJKMJLNPCOJQBT-UHFFFAOYSA-N
XLogP3.24
TPSA113.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.59
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-3-(4-piperidin-1-ylsulfonylphenyl)prop-2-enenitrile
CID 135458298
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 135788617
(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)but-2-enenitrile
CID 135761746
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 135757390
1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]propan-2-one
CID 110665602
2-[[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]methyl]quinazolin-4-amine
CID 17424498
[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidin-4-yl]methanone
CID 42923469
(Z)-4-(azepan-1-ium-1-yl)-2-(1H-benzimidazol-2-yl)-3-hydroxybut-2-enenitrile
CID 135830761
N-(2-fluorophenyl)-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]acetamide
CID 4828635
N-(2-bromophenyl)-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]acetamide
CID 17425960
N-(2-methylphenyl)-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]acetamide
CID 9289266
3-[[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]methyl]-1,2,3-benzotriazin-4-one
CID 31583091

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]but-2-enenitrile?
The IUPAC name of 2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]but-2-enenitrile (CID 135932925) is 2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]but-2-enenitrile.
What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]but-2-enenitrile?
The canonical SMILES for 2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]but-2-enenitrile is N#CC(=C(O)CN1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1)c1nc2ccccc2[nH]1.
What is the InChIKey of 2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]but-2-enenitrile?
The InChIKey is NJKMJLNPCOJQBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3S/c26-16-21(25-27-22-7-3-4-8-23(22)28-25)24(31)17-29-11-13-30(14-12-29)34(32,33)20-10-9-18-5-1-2-6-19(18)15-20/h3-4,7-10,15,31H,1-2,5-6,11-14,17H2,(H,27,28).
What are the key properties of 2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]but-2-enenitrile?
2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]but-2-enenitrile has a molecular weight of 477.59 g/mol, XLogP of 3.24, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]but-2-enenitrile is sourced from PubChem (CID 135932925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).