bis(N-[(4-hydroxy-1-thiophen-2-ylcyclohexyl)methyl]-2-methoxybenzamide);2-methoxy-N-[(4-oxo-1-thiophen-2-ylcyclohexyl)methyl]benzamide

C57H67N3O9S3 — CID 158858719

IUPACbis(N-[(4-hydroxy-1-thiophen-2-ylcyclohexyl)methyl]-2-methoxybenzamide);2-methoxy-N-[(4-oxo-1-thiophen-2-ylcyclohexyl)methyl]benzamide
SMILESCOc1ccccc1C(=O)NCC1(c2cccs2)CCC(=O)CC1.COc1ccccc1C(=O)NCC1(c2cccs2)CCC(O)CC1.COc1ccccc1C(=O)NCC1(c2cccs2)CCC(O)CC1
InChIInChI=1S/2C19H23NO3S.C19H21NO3S/c3*1-23-16-6-3-2-5-15(16)18(22)20-13-19(17-7-4-12-24-17)10-8-14(21)9-11-19/h2*2-7,12,14,21H,8-11,13H2,1H3,(H,20,22);2-7,12H,8-11,13H2,1H3,(H,20,22)
InChIKeyJAJSCTFQMXKUPX-UHFFFAOYSA-N
MW1034.38 g/mol
LogP10.29
Rot. Bonds15

About bis(N-[(4-hydroxy-1-thiophen-2-ylcyclohexyl)methyl]-2-methoxybenzamide);2-methoxy-N-[(4-oxo-1-thiophen-2-ylcyclohexyl)methyl]benzamide

bis(N-[(4-hydroxy-1-thiophen-2-ylcyclohexyl)methyl]-2-methoxybenzamide);2-methoxy-N-[(4-oxo-1-thiophen-2-ylcyclohexyl)methyl]benzamide (PubChem CID 158858719) has the molecular formula C57H67N3O9S3 and a molecular weight of 1034.38 g/mol. Its IUPAC name is bis(N-[(4-hydroxy-1-thiophen-2-ylcyclohexyl)methyl]-2-methoxybenzamide);2-methoxy-N-[(4-oxo-1-thiophen-2-ylcyclohexyl)methyl]benzamide.

Molecular Properties

Compound Namebis(N-[(4-hydroxy-1-thiophen-2-ylcyclohexyl)methyl]-2-methoxybenzamide);2-methoxy-N-[(4-oxo-1-thiophen-2-ylcyclohexyl)methyl]benzamide
PubChem CID158858719
Molecular FormulaC57H67N3O9S3
Molecular Weight1034.38 g/mol
Exact Mass1033.40
IUPAC Namebis(N-[(4-hydroxy-1-thiophen-2-ylcyclohexyl)methyl]-2-methoxybenzamide);2-methoxy-N-[(4-oxo-1-thiophen-2-ylcyclohexyl)methyl]benzamide
SMILESCOc1ccccc1C(=O)NCC1(c2cccs2)CCC(=O)CC1.COc1ccccc1C(=O)NCC1(c2cccs2)CCC(O)CC1.COc1ccccc1C(=O)NCC1(c2cccs2)CCC(O)CC1
InChIInChI=1S/2C19H23NO3S.C19H21NO3S/c3*1-23-16-6-3-2-5-15(16)18(22)20-13-19(17-7-4-12-24-17)10-8-14(21)9-11-19/h2*2-7,12,14,21H,8-11,13H2,1H3,(H,20,22);2-7,12H,8-11,13H2,1H3,(H,20,22)
InChIKeyJAJSCTFQMXKUPX-UHFFFAOYSA-N
XLogP10.29
TPSA172.52 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001034.38
LogP ≤ 510.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze bis(N-[(4-hydroxy-1-thiophen-2-ylcyclohexyl)methyl]-2-methoxybenzamide);2-methoxy-N-[(4-oxo-1-thiophen-2-ylcyclohexyl)methyl]benzamide with MolForge

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Related Compounds

N-[(4-ethyl-1-phenylcyclohexyl)methyl]-2-methoxybenzamide
CID 142271522
2-methoxy-N-[(4-methylidene-1-phenylcyclohexyl)methyl]benzamide
CID 18009445
2-ethoxy-N-[(4-thiophen-2-yloxan-4-yl)methyl]benzamide
CID 30943676
2-methoxy-N-[[4-(2-methoxyethylamino)-1-phenylcyclohexyl]methyl]benzamide
CID 58842305
2-methoxy-N-[[4-(2-oxoimidazolidin-1-yl)-1-phenylcyclohexyl]methyl]benzamide
CID 58842622
N-[[1-[(3R)-2,3-dihydrothiophen-3-yl]-4-hydroxycyclohexyl]methyl]-2-methoxybenzamide
CID 71189469
[4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylcyclohexyl] N-(4-methoxybutyl)carbamate
CID 20596159
N-[[4-(4-ethyl-2,5-dioxoimidazol-1-yl)-1-phenylcyclohexyl]methyl]-2-methoxybenzamide
CID 69415673
2-methoxy-N-[[1-phenyl-4-(pyridin-2-ylmethylamino)cyclohexyl]methyl]benzamide
CID 70829537
methyl N-[(1-thiophen-2-ylcyclopropyl)methyl]carbamate
CID 30522713
[4-[2-[(2-methoxybenzoyl)amino]ethyl]-4-thiophen-2-ylcyclohexyl] (4-nitrophenyl) carbonate
CID 163925634
2-bromo-5-methoxy-N-[(1-thiophen-2-ylcyclopropyl)methyl]benzamide
CID 30522406

Frequently Asked Questions

What is the IUPAC name of bis(N-[(4-hydroxy-1-thiophen-2-ylcyclohexyl)methyl]-2-methoxybenzamide);2-methoxy-N-[(4-oxo-1-thiophen-2-ylcyclohexyl)methyl]benzamide?
The IUPAC name of bis(N-[(4-hydroxy-1-thiophen-2-ylcyclohexyl)methyl]-2-methoxybenzamide);2-methoxy-N-[(4-oxo-1-thiophen-2-ylcyclohexyl)methyl]benzamide (CID 158858719) is bis(N-[(4-hydroxy-1-thiophen-2-ylcyclohexyl)methyl]-2-methoxybenzamide);2-methoxy-N-[(4-oxo-1-thiophen-2-ylcyclohexyl)methyl]benzamide.
What is the SMILES notation for bis(N-[(4-hydroxy-1-thiophen-2-ylcyclohexyl)methyl]-2-methoxybenzamide);2-methoxy-N-[(4-oxo-1-thiophen-2-ylcyclohexyl)methyl]benzamide?
The canonical SMILES for bis(N-[(4-hydroxy-1-thiophen-2-ylcyclohexyl)methyl]-2-methoxybenzamide);2-methoxy-N-[(4-oxo-1-thiophen-2-ylcyclohexyl)methyl]benzamide is COc1ccccc1C(=O)NCC1(c2cccs2)CCC(=O)CC1.COc1ccccc1C(=O)NCC1(c2cccs2)CCC(O)CC1.COc1ccccc1C(=O)NCC1(c2cccs2)CCC(O)CC1.
What is the InChIKey of bis(N-[(4-hydroxy-1-thiophen-2-ylcyclohexyl)methyl]-2-methoxybenzamide);2-methoxy-N-[(4-oxo-1-thiophen-2-ylcyclohexyl)methyl]benzamide?
The InChIKey is JAJSCTFQMXKUPX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H23NO3S.C19H21NO3S/c3*1-23-16-6-3-2-5-15(16)18(22)20-13-19(17-7-4-12-24-17)10-8-14(21)9-11-19/h2*2-7,12,14,21H,8-11,13H2,1H3,(H,20,22);2-7,12H,8-11,13H2,1H3,(H,20,22).
What are the key properties of bis(N-[(4-hydroxy-1-thiophen-2-ylcyclohexyl)methyl]-2-methoxybenzamide);2-methoxy-N-[(4-oxo-1-thiophen-2-ylcyclohexyl)methyl]benzamide?
bis(N-[(4-hydroxy-1-thiophen-2-ylcyclohexyl)methyl]-2-methoxybenzamide);2-methoxy-N-[(4-oxo-1-thiophen-2-ylcyclohexyl)methyl]benzamide has a molecular weight of 1034.38 g/mol, XLogP of 10.29, 15 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N-[(4-hydroxy-1-thiophen-2-ylcyclohexyl)methyl]-2-methoxybenzamide);2-methoxy-N-[(4-oxo-1-thiophen-2-ylcyclohexyl)methyl]benzamide is sourced from PubChem (CID 158858719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).