3-[4-(acetamidomethyl)cyclohexyl]-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-benzothiophene-2-carboxamide

C22H26N4O3S — CID 98126414

IUPAC3-[4-(acetamidomethyl)cyclohexyl]-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-benzothiophene-2-carboxamide
SMILESCC(=O)NCC1CCC(c2c(C(=O)NCc3nonc3C)sc3ccccc23)CC1
InChIInChI=1S/C22H26N4O3S/c1-13-18(26-29-25-13)12-24-22(28)21-20(17-5-3-4-6-19(17)30-21)16-9-7-15(8-10-16)11-23-14(2)27/h3-6,15-16H,7-12H2,1-2H3,(H,23,27)(H,24,28)
InChIKeyIZUKVFKXSAWOBY-UHFFFAOYSA-N
MW426.54 g/mol
LogP3.93
Rot. Bonds6

About 3-[4-(acetamidomethyl)cyclohexyl]-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-benzothiophene-2-carboxamide

3-[4-(acetamidomethyl)cyclohexyl]-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-benzothiophene-2-carboxamide (PubChem CID 98126414) has the molecular formula C22H26N4O3S and a molecular weight of 426.54 g/mol. Its IUPAC name is 3-[4-(acetamidomethyl)cyclohexyl]-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-[4-(acetamidomethyl)cyclohexyl]-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-benzothiophene-2-carboxamide
PubChem CID98126414
Molecular FormulaC22H26N4O3S
Molecular Weight426.54 g/mol
Exact Mass426.17
IUPAC Name3-[4-(acetamidomethyl)cyclohexyl]-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-benzothiophene-2-carboxamide
SMILESCC(=O)NCC1CCC(c2c(C(=O)NCc3nonc3C)sc3ccccc23)CC1
InChIInChI=1S/C22H26N4O3S/c1-13-18(26-29-25-13)12-24-22(28)21-20(17-5-3-4-6-19(17)30-21)16-9-7-15(8-10-16)11-23-14(2)27/h3-6,15-16H,7-12H2,1-2H3,(H,23,27)(H,24,28)
InChIKeyIZUKVFKXSAWOBY-UHFFFAOYSA-N
XLogP3.93
TPSA97.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(acetamidomethyl)cyclohexyl]-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-[4-(acetamidomethyl)cyclohexyl]-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-benzothiophene-2-carboxamide (CID 98126414) is 3-[4-(acetamidomethyl)cyclohexyl]-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-[4-(acetamidomethyl)cyclohexyl]-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-[4-(acetamidomethyl)cyclohexyl]-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-benzothiophene-2-carboxamide is CC(=O)NCC1CCC(c2c(C(=O)NCc3nonc3C)sc3ccccc23)CC1.
What is the InChIKey of 3-[4-(acetamidomethyl)cyclohexyl]-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-benzothiophene-2-carboxamide?
The InChIKey is IZUKVFKXSAWOBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3S/c1-13-18(26-29-25-13)12-24-22(28)21-20(17-5-3-4-6-19(17)30-21)16-9-7-15(8-10-16)11-23-14(2)27/h3-6,15-16H,7-12H2,1-2H3,(H,23,27)(H,24,28).
What are the key properties of 3-[4-(acetamidomethyl)cyclohexyl]-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-benzothiophene-2-carboxamide?
3-[4-(acetamidomethyl)cyclohexyl]-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-benzothiophene-2-carboxamide has a molecular weight of 426.54 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(acetamidomethyl)cyclohexyl]-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 98126414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).