N-[[4-[2-(2-hydroxyethylcarbamoyl)-1-benzothiophen-3-yl]cyclohexyl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide

C22H26N4O4S — CID 98126327

IUPACN-[[4-[2-(2-hydroxyethylcarbamoyl)-1-benzothiophen-3-yl]cyclohexyl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
SMILESCc1nonc1C(=O)NCC1CCC(c2c(C(=O)NCCO)sc3ccccc23)CC1
InChIInChI=1S/C22H26N4O4S/c1-13-19(26-30-25-13)21(28)24-12-14-6-8-15(9-7-14)18-16-4-2-3-5-17(16)31-20(18)22(29)23-10-11-27/h2-5,14-15,27H,6-12H2,1H3,(H,23,29)(H,24,28)
InChIKeyVYFOIHCDPJDMBW-UHFFFAOYSA-N
MW442.54 g/mol
LogP3.02
Rot. Bonds7

About N-[[4-[2-(2-hydroxyethylcarbamoyl)-1-benzothiophen-3-yl]cyclohexyl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide

N-[[4-[2-(2-hydroxyethylcarbamoyl)-1-benzothiophen-3-yl]cyclohexyl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide (PubChem CID 98126327) has the molecular formula C22H26N4O4S and a molecular weight of 442.54 g/mol. Its IUPAC name is N-[[4-[2-(2-hydroxyethylcarbamoyl)-1-benzothiophen-3-yl]cyclohexyl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide.

Molecular Properties

Compound NameN-[[4-[2-(2-hydroxyethylcarbamoyl)-1-benzothiophen-3-yl]cyclohexyl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
PubChem CID98126327
Molecular FormulaC22H26N4O4S
Molecular Weight442.54 g/mol
Exact Mass442.17
IUPAC NameN-[[4-[2-(2-hydroxyethylcarbamoyl)-1-benzothiophen-3-yl]cyclohexyl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
SMILESCc1nonc1C(=O)NCC1CCC(c2c(C(=O)NCCO)sc3ccccc23)CC1
InChIInChI=1S/C22H26N4O4S/c1-13-19(26-30-25-13)21(28)24-12-14-6-8-15(9-7-14)18-16-4-2-3-5-17(16)31-20(18)22(29)23-10-11-27/h2-5,14-15,27H,6-12H2,1H3,(H,23,29)(H,24,28)
InChIKeyVYFOIHCDPJDMBW-UHFFFAOYSA-N
XLogP3.02
TPSA117.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-(2-hydroxyethylcarbamoyl)-1-benzothiophen-3-yl]cyclohexyl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide?
The IUPAC name of N-[[4-[2-(2-hydroxyethylcarbamoyl)-1-benzothiophen-3-yl]cyclohexyl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide (CID 98126327) is N-[[4-[2-(2-hydroxyethylcarbamoyl)-1-benzothiophen-3-yl]cyclohexyl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide.
What is the SMILES notation for N-[[4-[2-(2-hydroxyethylcarbamoyl)-1-benzothiophen-3-yl]cyclohexyl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide?
The canonical SMILES for N-[[4-[2-(2-hydroxyethylcarbamoyl)-1-benzothiophen-3-yl]cyclohexyl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide is Cc1nonc1C(=O)NCC1CCC(c2c(C(=O)NCCO)sc3ccccc23)CC1.
What is the InChIKey of N-[[4-[2-(2-hydroxyethylcarbamoyl)-1-benzothiophen-3-yl]cyclohexyl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide?
The InChIKey is VYFOIHCDPJDMBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4S/c1-13-19(26-30-25-13)21(28)24-12-14-6-8-15(9-7-14)18-16-4-2-3-5-17(16)31-20(18)22(29)23-10-11-27/h2-5,14-15,27H,6-12H2,1H3,(H,23,29)(H,24,28).
What are the key properties of N-[[4-[2-(2-hydroxyethylcarbamoyl)-1-benzothiophen-3-yl]cyclohexyl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide?
N-[[4-[2-(2-hydroxyethylcarbamoyl)-1-benzothiophen-3-yl]cyclohexyl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide has a molecular weight of 442.54 g/mol, XLogP of 3.02, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[2-(2-hydroxyethylcarbamoyl)-1-benzothiophen-3-yl]cyclohexyl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide is sourced from PubChem (CID 98126327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).