N-(1H-benzimidazol-2-ylmethyl)-1-methylsulfinylpyrrole-3-carboxamide;methyl piperidine-1-carboxylate

C21H27N5O4S — CID 156818183

IUPACN-(1H-benzimidazol-2-ylmethyl)-1-methylsulfinylpyrrole-3-carboxamide;methyl piperidine-1-carboxylate
SMILESCOC(=O)N1CCCCC1.CS(=O)n1ccc(C(=O)NCc2nc3ccccc3[nH]2)c1
InChIInChI=1S/C14H14N4O2S.C7H13NO2/c1-21(20)18-7-6-10(9-18)14(19)15-8-13-16-11-4-2-3-5-12(11)17-13;1-10-7(9)8-5-3-2-4-6-8/h2-7,9H,8H2,1H3,(H,15,19)(H,16,17);2-6H2,1H3
InChIKeyLYYSSZQDLWXHKN-UHFFFAOYSA-N
MW445.55 g/mol
LogP2.67
Rot. Bonds4

About N-(1H-benzimidazol-2-ylmethyl)-1-methylsulfinylpyrrole-3-carboxamide;methyl piperidine-1-carboxylate

N-(1H-benzimidazol-2-ylmethyl)-1-methylsulfinylpyrrole-3-carboxamide;methyl piperidine-1-carboxylate (PubChem CID 156818183) has the molecular formula C21H27N5O4S and a molecular weight of 445.55 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-ylmethyl)-1-methylsulfinylpyrrole-3-carboxamide;methyl piperidine-1-carboxylate.

Molecular Properties

Compound NameN-(1H-benzimidazol-2-ylmethyl)-1-methylsulfinylpyrrole-3-carboxamide;methyl piperidine-1-carboxylate
PubChem CID156818183
Molecular FormulaC21H27N5O4S
Molecular Weight445.55 g/mol
Exact Mass445.18
IUPAC NameN-(1H-benzimidazol-2-ylmethyl)-1-methylsulfinylpyrrole-3-carboxamide;methyl piperidine-1-carboxylate
SMILESCOC(=O)N1CCCCC1.CS(=O)n1ccc(C(=O)NCc2nc3ccccc3[nH]2)c1
InChIInChI=1S/C14H14N4O2S.C7H13NO2/c1-21(20)18-7-6-10(9-18)14(19)15-8-13-16-11-4-2-3-5-12(11)17-13;1-10-7(9)8-5-3-2-4-6-8/h2-7,9H,8H2,1H3,(H,15,19)(H,16,17);2-6H2,1H3
InChIKeyLYYSSZQDLWXHKN-UHFFFAOYSA-N
XLogP2.67
TPSA109.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.55
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-1-methylsulfinylpyrrole-3-carboxamide;methyl piperidine-1-carboxylate?
The IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-1-methylsulfinylpyrrole-3-carboxamide;methyl piperidine-1-carboxylate (CID 156818183) is N-(1H-benzimidazol-2-ylmethyl)-1-methylsulfinylpyrrole-3-carboxamide;methyl piperidine-1-carboxylate.
What is the SMILES notation for N-(1H-benzimidazol-2-ylmethyl)-1-methylsulfinylpyrrole-3-carboxamide;methyl piperidine-1-carboxylate?
The canonical SMILES for N-(1H-benzimidazol-2-ylmethyl)-1-methylsulfinylpyrrole-3-carboxamide;methyl piperidine-1-carboxylate is COC(=O)N1CCCCC1.CS(=O)n1ccc(C(=O)NCc2nc3ccccc3[nH]2)c1.
What is the InChIKey of N-(1H-benzimidazol-2-ylmethyl)-1-methylsulfinylpyrrole-3-carboxamide;methyl piperidine-1-carboxylate?
The InChIKey is LYYSSZQDLWXHKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O2S.C7H13NO2/c1-21(20)18-7-6-10(9-18)14(19)15-8-13-16-11-4-2-3-5-12(11)17-13;1-10-7(9)8-5-3-2-4-6-8/h2-7,9H,8H2,1H3,(H,15,19)(H,16,17);2-6H2,1H3.
What are the key properties of N-(1H-benzimidazol-2-ylmethyl)-1-methylsulfinylpyrrole-3-carboxamide;methyl piperidine-1-carboxylate?
N-(1H-benzimidazol-2-ylmethyl)-1-methylsulfinylpyrrole-3-carboxamide;methyl piperidine-1-carboxylate has a molecular weight of 445.55 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-benzimidazol-2-ylmethyl)-1-methylsulfinylpyrrole-3-carboxamide;methyl piperidine-1-carboxylate is sourced from PubChem (CID 156818183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).