N-[1-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]benzimidazol-5-yl]cyclohexanecarboxamide

C21H31N5O3S — CID 23611214

IUPACN-[1-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]benzimidazol-5-yl]cyclohexanecarboxamide
SMILESCn1c(CN2CCN(S(C)(=O)=O)CC2)nc2cc(NC(=O)C3CCCCC3)ccc21
InChIInChI=1S/C21H31N5O3S/c1-24-19-9-8-17(22-21(27)16-6-4-3-5-7-16)14-18(19)23-20(24)15-25-10-12-26(13-11-25)30(2,28)29/h8-9,14,16H,3-7,10-13,15H2,1-2H3,(H,22,27)
InChIKeyMBSUXVHDDYJZOE-UHFFFAOYSA-N
MW433.58 g/mol
LogP2.17
Rot. Bonds5

About N-[1-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]benzimidazol-5-yl]cyclohexanecarboxamide

N-[1-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]benzimidazol-5-yl]cyclohexanecarboxamide (PubChem CID 23611214) has the molecular formula C21H31N5O3S and a molecular weight of 433.58 g/mol. Its IUPAC name is N-[1-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]benzimidazol-5-yl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[1-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]benzimidazol-5-yl]cyclohexanecarboxamide
PubChem CID23611214
Molecular FormulaC21H31N5O3S
Molecular Weight433.58 g/mol
Exact Mass433.21
IUPAC NameN-[1-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]benzimidazol-5-yl]cyclohexanecarboxamide
SMILESCn1c(CN2CCN(S(C)(=O)=O)CC2)nc2cc(NC(=O)C3CCCCC3)ccc21
InChIInChI=1S/C21H31N5O3S/c1-24-19-9-8-17(22-21(27)16-6-4-3-5-7-16)14-18(19)23-20(24)15-25-10-12-26(13-11-25)30(2,28)29/h8-9,14,16H,3-7,10-13,15H2,1-2H3,(H,22,27)
InChIKeyMBSUXVHDDYJZOE-UHFFFAOYSA-N
XLogP2.17
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.58
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-methyl-2-[(4-methylpiperazin-1-yl)methyl]benzimidazol-5-yl]cyclohexanecarboxamide
CID 23611154
2-methyl-N-[1-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]benzimidazol-5-yl]propanamide
CID 23611212
4-methoxy-N-[1-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]benzimidazol-5-yl]benzamide
CID 46263404
N-[1-methyl-2-[2-(2-oxopiperidin-1-yl)ethyl]benzimidazol-5-yl]cyclohexanecarboxamide
CID 17218678
N-[1-methyl-2-[2-(2-oxo-1-pyridinyl)ethyl]benzimidazol-5-yl]cyclohexanecarboxamide
CID 17244499
N-[2-(azepan-1-ylmethyl)-1-methylbenzimidazol-5-yl]-3-methylbutanamide
CID 23612883
N-[1-methyl-2-[2-(2-methylimidazol-1-yl)ethyl]benzimidazol-5-yl]cyclohexanecarboxamide
CID 17218632
N-(1,2-dimethylbenzimidazol-5-yl)cyclobutanecarboxamide
CID 110779226
N-[2-(5-acetamido-1-methylbenzimidazol-2-yl)ethyl]cyclopentanecarboxamide
CID 46270354
N-[2-(indol-1-ylmethyl)-1-methylbenzimidazol-5-yl]cyclopropanecarboxamide
CID 39047383
2-methyl-N-[1-methyl-2-[(4-methylpiperazin-1-yl)methyl]benzimidazol-5-yl]propanamide
CID 23611152
1-[(1-methylbenzimidazol-2-yl)methyl]-N-pyridin-4-ylpiperidine-4-carboxamide
CID 124814493

Frequently Asked Questions

What is the IUPAC name of N-[1-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]benzimidazol-5-yl]cyclohexanecarboxamide?
The IUPAC name of N-[1-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]benzimidazol-5-yl]cyclohexanecarboxamide (CID 23611214) is N-[1-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]benzimidazol-5-yl]cyclohexanecarboxamide.
What is the SMILES notation for N-[1-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]benzimidazol-5-yl]cyclohexanecarboxamide?
The canonical SMILES for N-[1-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]benzimidazol-5-yl]cyclohexanecarboxamide is Cn1c(CN2CCN(S(C)(=O)=O)CC2)nc2cc(NC(=O)C3CCCCC3)ccc21.
What is the InChIKey of N-[1-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]benzimidazol-5-yl]cyclohexanecarboxamide?
The InChIKey is MBSUXVHDDYJZOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O3S/c1-24-19-9-8-17(22-21(27)16-6-4-3-5-7-16)14-18(19)23-20(24)15-25-10-12-26(13-11-25)30(2,28)29/h8-9,14,16H,3-7,10-13,15H2,1-2H3,(H,22,27).
What are the key properties of N-[1-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]benzimidazol-5-yl]cyclohexanecarboxamide?
N-[1-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]benzimidazol-5-yl]cyclohexanecarboxamide has a molecular weight of 433.58 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]benzimidazol-5-yl]cyclohexanecarboxamide is sourced from PubChem (CID 23611214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).