(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl 5-methylthiophene-2-carboxylate

C21H25N3O4S2 — CID 16540772

IUPAC(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl 5-methylthiophene-2-carboxylate
SMILESCCn1c(COC(=O)c2ccc(C)s2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21
InChIInChI=1S/C21H25N3O4S2/c1-3-24-18-9-8-16(30(26,27)23-11-5-4-6-12-23)13-17(18)22-20(24)14-28-21(25)19-10-7-15(2)29-19/h7-10,13H,3-6,11-12,14H2,1-2H3
InChIKeyLLHLEYPUYXJIQA-UHFFFAOYSA-N
MW447.58 g/mol
LogP3.96
Rot. Bonds6

About (1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl 5-methylthiophene-2-carboxylate

(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl 5-methylthiophene-2-carboxylate (PubChem CID 16540772) has the molecular formula C21H25N3O4S2 and a molecular weight of 447.58 g/mol. Its IUPAC name is (1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl 5-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl 5-methylthiophene-2-carboxylate
PubChem CID16540772
Molecular FormulaC21H25N3O4S2
Molecular Weight447.58 g/mol
Exact Mass447.13
IUPAC Name(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl 5-methylthiophene-2-carboxylate
SMILESCCn1c(COC(=O)c2ccc(C)s2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21
InChIInChI=1S/C21H25N3O4S2/c1-3-24-18-9-8-16(30(26,27)23-11-5-4-6-12-23)13-17(18)22-20(24)14-28-21(25)19-10-7-15(2)29-19/h7-10,13H,3-6,11-12,14H2,1-2H3
InChIKeyLLHLEYPUYXJIQA-UHFFFAOYSA-N
XLogP3.96
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 16500465
ethyl 2-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methylsulfanyl]acetate
CID 40685208
[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 5-methylthiophene-2-carboxylate
CID 46813798
(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 16519296
(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methyl 2-methylpropanoate
CID 7765982
2-O-[(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56504834
(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methyl 2-amino-3-chlorobenzoate
CID 24531252
(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methyl 2-hydroxy-3-methylbenzoate
CID 42029220
4-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl]thiomorpholine
CID 56524886
methyl 4-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methylamino]benzoate
CID 37475473
1-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl]piperidine-2-carboxamide
CID 42914016
1-ethyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5-piperidin-1-ylsulfonylbenzimidazole
CID 24600478

Frequently Asked Questions

What is the IUPAC name of (1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl 5-methylthiophene-2-carboxylate?
The IUPAC name of (1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl 5-methylthiophene-2-carboxylate (CID 16540772) is (1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl 5-methylthiophene-2-carboxylate.
What is the SMILES notation for (1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl 5-methylthiophene-2-carboxylate?
The canonical SMILES for (1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl 5-methylthiophene-2-carboxylate is CCn1c(COC(=O)c2ccc(C)s2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21.
What is the InChIKey of (1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl 5-methylthiophene-2-carboxylate?
The InChIKey is LLHLEYPUYXJIQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4S2/c1-3-24-18-9-8-16(30(26,27)23-11-5-4-6-12-23)13-17(18)22-20(24)14-28-21(25)19-10-7-15(2)29-19/h7-10,13H,3-6,11-12,14H2,1-2H3.
What are the key properties of (1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl 5-methylthiophene-2-carboxylate?
(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl 5-methylthiophene-2-carboxylate has a molecular weight of 447.58 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl 5-methylthiophene-2-carboxylate is sourced from PubChem (CID 16540772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).