N-(1,3-benzodioxol-5-yl)-4-[[1-methyl-5-(pyrrolidine-1-carbonyl)benzimidazol-2-yl]methyl]piperazine-1-carboxamide

C26H30N6O4 — CID 50823957

IUPACN-(1,3-benzodioxol-5-yl)-4-[[1-methyl-5-(pyrrolidine-1-carbonyl)benzimidazol-2-yl]methyl]piperazine-1-carboxamide
SMILESCn1c(CN2CCN(C(=O)Nc3ccc4c(c3)OCO4)CC2)nc2cc(C(=O)N3CCCC3)ccc21
InChIInChI=1S/C26H30N6O4/c1-29-21-6-4-18(25(33)31-8-2-3-9-31)14-20(21)28-24(29)16-30-10-12-32(13-11-30)26(34)27-19-5-7-22-23(15-19)36-17-35-22/h4-7,14-15H,2-3,8-13,16-17H2,1H3,(H,27,34)
InChIKeyZESQJDKPQKULJE-UHFFFAOYSA-N
MW490.56 g/mol
LogP2.89
Rot. Bonds4

About N-(1,3-benzodioxol-5-yl)-4-[[1-methyl-5-(pyrrolidine-1-carbonyl)benzimidazol-2-yl]methyl]piperazine-1-carboxamide

N-(1,3-benzodioxol-5-yl)-4-[[1-methyl-5-(pyrrolidine-1-carbonyl)benzimidazol-2-yl]methyl]piperazine-1-carboxamide (PubChem CID 50823957) has the molecular formula C26H30N6O4 and a molecular weight of 490.56 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-4-[[1-methyl-5-(pyrrolidine-1-carbonyl)benzimidazol-2-yl]methyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-4-[[1-methyl-5-(pyrrolidine-1-carbonyl)benzimidazol-2-yl]methyl]piperazine-1-carboxamide
PubChem CID50823957
Molecular FormulaC26H30N6O4
Molecular Weight490.56 g/mol
Exact Mass490.23
IUPAC NameN-(1,3-benzodioxol-5-yl)-4-[[1-methyl-5-(pyrrolidine-1-carbonyl)benzimidazol-2-yl]methyl]piperazine-1-carboxamide
SMILESCn1c(CN2CCN(C(=O)Nc3ccc4c(c3)OCO4)CC2)nc2cc(C(=O)N3CCCC3)ccc21
InChIInChI=1S/C26H30N6O4/c1-29-21-6-4-18(25(33)31-8-2-3-9-31)14-20(21)28-24(29)16-30-10-12-32(13-11-30)26(34)27-19-5-7-22-23(15-19)36-17-35-22/h4-7,14-15H,2-3,8-13,16-17H2,1H3,(H,27,34)
InChIKeyZESQJDKPQKULJE-UHFFFAOYSA-N
XLogP2.89
TPSA92.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.56
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2,3-dihydro-1H-inden-5-yl)-4-[[1-methyl-5-(pyrrolidine-1-carbonyl)benzimidazol-2-yl]methyl]piperazine-1-carboxamide
CID 50794345
N-(3,5-dimethylphenyl)-4-[[1-methyl-5-(pyrrolidine-1-carbonyl)benzimidazol-2-yl]methyl]piperazine-1-carboxamide
CID 50824034
(4-tert-butylphenyl)-[4-[[1-methyl-5-(pyrrolidine-1-carbonyl)benzimidazol-2-yl]methyl]piperazin-1-yl]methanone
CID 50822440
2-[[4-[(4-fluorophenyl)carbamoyl]piperazin-1-yl]methyl]-1-methyl-N-propan-2-ylbenzimidazole-5-carboxamide
CID 50823801
2-(3-fluorophenyl)-1-[4-[[1-methyl-5-(pyrrolidine-1-carbonyl)benzimidazol-2-yl]methyl]piperazin-1-yl]ethanone
CID 50822576
N-(4-fluorophenyl)-4-[[5-(pyrrolidine-1-carbonyl)-1,3-benzoxazol-2-yl]methyl]piperazine-1-carboxamide
CID 20955791
N-[2-[(4-benzoylpiperazin-1-yl)methyl]-1-methylbenzimidazol-5-yl]thiophene-2-carboxamide
CID 17235984
3-(3-chloro-4-methylphenyl)-1-methyl-1-[[1-methyl-5-(pyrrolidine-1-carbonyl)benzimidazol-2-yl]methyl]urea
CID 53104137
2-methyl-N-[1-methyl-2-[(4-propanoylpiperazin-1-yl)methyl]benzimidazol-5-yl]propanamide
CID 17236024
2-methyl-N-[1-methyl-2-[(4-methylpiperazin-1-yl)methyl]benzimidazol-5-yl]propanamide
CID 23611152
4-chloro-N-[1-methyl-2-[(4-propanoylpiperazin-1-yl)methyl]benzimidazol-5-yl]benzamide
CID 17236030
N-(3-chlorophenyl)-4-[[5-(piperidine-1-carbonyl)-1,3-benzoxazol-2-yl]methyl]piperazine-1-carboxamide
CID 46383263

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-4-[[1-methyl-5-(pyrrolidine-1-carbonyl)benzimidazol-2-yl]methyl]piperazine-1-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-4-[[1-methyl-5-(pyrrolidine-1-carbonyl)benzimidazol-2-yl]methyl]piperazine-1-carboxamide (CID 50823957) is N-(1,3-benzodioxol-5-yl)-4-[[1-methyl-5-(pyrrolidine-1-carbonyl)benzimidazol-2-yl]methyl]piperazine-1-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-4-[[1-methyl-5-(pyrrolidine-1-carbonyl)benzimidazol-2-yl]methyl]piperazine-1-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-4-[[1-methyl-5-(pyrrolidine-1-carbonyl)benzimidazol-2-yl]methyl]piperazine-1-carboxamide is Cn1c(CN2CCN(C(=O)Nc3ccc4c(c3)OCO4)CC2)nc2cc(C(=O)N3CCCC3)ccc21.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-4-[[1-methyl-5-(pyrrolidine-1-carbonyl)benzimidazol-2-yl]methyl]piperazine-1-carboxamide?
The InChIKey is ZESQJDKPQKULJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O4/c1-29-21-6-4-18(25(33)31-8-2-3-9-31)14-20(21)28-24(29)16-30-10-12-32(13-11-30)26(34)27-19-5-7-22-23(15-19)36-17-35-22/h4-7,14-15H,2-3,8-13,16-17H2,1H3,(H,27,34).
What are the key properties of N-(1,3-benzodioxol-5-yl)-4-[[1-methyl-5-(pyrrolidine-1-carbonyl)benzimidazol-2-yl]methyl]piperazine-1-carboxamide?
N-(1,3-benzodioxol-5-yl)-4-[[1-methyl-5-(pyrrolidine-1-carbonyl)benzimidazol-2-yl]methyl]piperazine-1-carboxamide has a molecular weight of 490.56 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-4-[[1-methyl-5-(pyrrolidine-1-carbonyl)benzimidazol-2-yl]methyl]piperazine-1-carboxamide is sourced from PubChem (CID 50823957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).