1-N,4-N-bis(1-benzothiophen-3-ylmethyl)-1-N,4-N-dimethylcyclohexane-1,4-dicarboxamide

C28H30N2O2S2 — CID 112827429

IUPAC1-N,4-N-bis(1-benzothiophen-3-ylmethyl)-1-N,4-N-dimethylcyclohexane-1,4-dicarboxamide
SMILESCN(Cc1csc2ccccc12)C(=O)C1CCC(C(=O)N(C)Cc2csc3ccccc23)CC1
InChIInChI=1S/C28H30N2O2S2/c1-29(15-21-17-33-25-9-5-3-7-23(21)25)27(31)19-11-13-20(14-12-19)28(32)30(2)16-22-18-34-26-10-6-4-8-24(22)26/h3-10,17-20H,11-16H2,1-2H3
InChIKeyMPJOHYGJPGAGEC-UHFFFAOYSA-N
MW490.69 g/mol
LogP6.54
Rot. Bonds6

About 1-N,4-N-bis(1-benzothiophen-3-ylmethyl)-1-N,4-N-dimethylcyclohexane-1,4-dicarboxamide

1-N,4-N-bis(1-benzothiophen-3-ylmethyl)-1-N,4-N-dimethylcyclohexane-1,4-dicarboxamide (PubChem CID 112827429) has the molecular formula C28H30N2O2S2 and a molecular weight of 490.69 g/mol. Its IUPAC name is 1-N,4-N-bis(1-benzothiophen-3-ylmethyl)-1-N,4-N-dimethylcyclohexane-1,4-dicarboxamide.

Molecular Properties

Compound Name1-N,4-N-bis(1-benzothiophen-3-ylmethyl)-1-N,4-N-dimethylcyclohexane-1,4-dicarboxamide
PubChem CID112827429
Molecular FormulaC28H30N2O2S2
Molecular Weight490.69 g/mol
Exact Mass490.17
IUPAC Name1-N,4-N-bis(1-benzothiophen-3-ylmethyl)-1-N,4-N-dimethylcyclohexane-1,4-dicarboxamide
SMILESCN(Cc1csc2ccccc12)C(=O)C1CCC(C(=O)N(C)Cc2csc3ccccc23)CC1
InChIInChI=1S/C28H30N2O2S2/c1-29(15-21-17-33-25-9-5-3-7-23(21)25)27(31)19-11-13-20(14-12-19)28(32)30(2)16-22-18-34-26-10-6-4-8-24(22)26/h3-10,17-20H,11-16H2,1-2H3
InChIKeyMPJOHYGJPGAGEC-UHFFFAOYSA-N
XLogP6.54
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.69
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-N,4-N-bis(1-benzothiophen-3-ylmethyl)-1-N,4-N-dimethylcyclohexane-1,4-dicarboxamide with MolForge

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Related Compounds

4-[1-benzothiophen-3-ylmethyl(methyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 120672892
(2S,4S)-N-(1-benzothiophen-3-ylmethyl)-N,2-dimethylpiperidine-4-carboxamide
CID 120620566
4-[[1-benzothiophen-3-ylmethyl(methyl)carbamoyl]amino]cyclohexane-1-carboxylic acid
CID 122025091
(3R)-N-(1-benzothiophen-3-ylmethyl)-N,1-dimethyl-2-oxopiperidine-3-carboxamide
CID 125144168
N-(1-benzothiophen-3-ylmethyl)-N-methyl-2-oxoacetamide
CID 115166467
1-(1-benzothiophen-3-ylmethyl)-1,3-dimethylurea
CID 115169299
N-(1-benzothiophen-3-ylmethyl)-1-cyano-N-methylformamide
CID 115172418
1-amino-N-(1-benzothiophen-3-ylmethyl)-N-methylcyclopentane-1-carboxamide
CID 119281546
N-(1-benzothiophen-3-ylmethyl)-N,4-dimethylpentanamide
CID 86990643
3-[1-benzothiophen-3-ylmethyl(methyl)amino]propanoic acid;hydrochloride
CID 172907533
[1-benzothiophen-3-ylmethyl(methyl)amino]methanol
CID 115229231
4-amino-N-(1-benzothiophen-3-ylmethyl)-N-methylpentanamide;hydrochloride
CID 120559866

Frequently Asked Questions

What is the IUPAC name of 1-N,4-N-bis(1-benzothiophen-3-ylmethyl)-1-N,4-N-dimethylcyclohexane-1,4-dicarboxamide?
The IUPAC name of 1-N,4-N-bis(1-benzothiophen-3-ylmethyl)-1-N,4-N-dimethylcyclohexane-1,4-dicarboxamide (CID 112827429) is 1-N,4-N-bis(1-benzothiophen-3-ylmethyl)-1-N,4-N-dimethylcyclohexane-1,4-dicarboxamide.
What is the SMILES notation for 1-N,4-N-bis(1-benzothiophen-3-ylmethyl)-1-N,4-N-dimethylcyclohexane-1,4-dicarboxamide?
The canonical SMILES for 1-N,4-N-bis(1-benzothiophen-3-ylmethyl)-1-N,4-N-dimethylcyclohexane-1,4-dicarboxamide is CN(Cc1csc2ccccc12)C(=O)C1CCC(C(=O)N(C)Cc2csc3ccccc23)CC1.
What is the InChIKey of 1-N,4-N-bis(1-benzothiophen-3-ylmethyl)-1-N,4-N-dimethylcyclohexane-1,4-dicarboxamide?
The InChIKey is MPJOHYGJPGAGEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O2S2/c1-29(15-21-17-33-25-9-5-3-7-23(21)25)27(31)19-11-13-20(14-12-19)28(32)30(2)16-22-18-34-26-10-6-4-8-24(22)26/h3-10,17-20H,11-16H2,1-2H3.
What are the key properties of 1-N,4-N-bis(1-benzothiophen-3-ylmethyl)-1-N,4-N-dimethylcyclohexane-1,4-dicarboxamide?
1-N,4-N-bis(1-benzothiophen-3-ylmethyl)-1-N,4-N-dimethylcyclohexane-1,4-dicarboxamide has a molecular weight of 490.69 g/mol, XLogP of 6.54, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,4-N-bis(1-benzothiophen-3-ylmethyl)-1-N,4-N-dimethylcyclohexane-1,4-dicarboxamide is sourced from PubChem (CID 112827429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).