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

C23H30N4O2S — CID 98126440

IUPAC3-[4-[(dimethylamino)methyl]cyclohexyl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-benzothiophene-2-carboxamide
SMILESCc1nonc1CN(C)C(=O)c1sc2ccccc2c1C1CCC(CN(C)C)CC1
InChIInChI=1S/C23H30N4O2S/c1-15-19(25-29-24-15)14-27(4)23(28)22-21(18-7-5-6-8-20(18)30-22)17-11-9-16(10-12-17)13-26(2)3/h5-8,16-17H,9-14H2,1-4H3
InChIKeyZPNMZJZQLWQCJC-UHFFFAOYSA-N
MW426.59 g/mol
LogP4.70
Rot. Bonds6

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

3-[4-[(dimethylamino)methyl]cyclohexyl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-benzothiophene-2-carboxamide (PubChem CID 98126440) has the molecular formula C23H30N4O2S and a molecular weight of 426.59 g/mol. Its IUPAC name is 3-[4-[(dimethylamino)methyl]cyclohexyl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-[4-[(dimethylamino)methyl]cyclohexyl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-benzothiophene-2-carboxamide
PubChem CID98126440
Molecular FormulaC23H30N4O2S
Molecular Weight426.59 g/mol
Exact Mass426.21
IUPAC Name3-[4-[(dimethylamino)methyl]cyclohexyl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-benzothiophene-2-carboxamide
SMILESCc1nonc1CN(C)C(=O)c1sc2ccccc2c1C1CCC(CN(C)C)CC1
InChIInChI=1S/C23H30N4O2S/c1-15-19(25-29-24-15)14-27(4)23(28)22-21(18-7-5-6-8-20(18)30-22)17-11-9-16(10-12-17)13-26(2)3/h5-8,16-17H,9-14H2,1-4H3
InChIKeyZPNMZJZQLWQCJC-UHFFFAOYSA-N
XLogP4.70
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.59
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(dimethylamino)methyl]cyclohexyl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-[4-[(dimethylamino)methyl]cyclohexyl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-benzothiophene-2-carboxamide (CID 98126440) is 3-[4-[(dimethylamino)methyl]cyclohexyl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-[4-[(dimethylamino)methyl]cyclohexyl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-[4-[(dimethylamino)methyl]cyclohexyl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-benzothiophene-2-carboxamide is Cc1nonc1CN(C)C(=O)c1sc2ccccc2c1C1CCC(CN(C)C)CC1.
What is the InChIKey of 3-[4-[(dimethylamino)methyl]cyclohexyl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-benzothiophene-2-carboxamide?
The InChIKey is ZPNMZJZQLWQCJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O2S/c1-15-19(25-29-24-15)14-27(4)23(28)22-21(18-7-5-6-8-20(18)30-22)17-11-9-16(10-12-17)13-26(2)3/h5-8,16-17H,9-14H2,1-4H3.
What are the key properties of 3-[4-[(dimethylamino)methyl]cyclohexyl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-benzothiophene-2-carboxamide?
3-[4-[(dimethylamino)methyl]cyclohexyl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-benzothiophene-2-carboxamide has a molecular weight of 426.59 g/mol, XLogP of 4.70, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(dimethylamino)methyl]cyclohexyl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 98126440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).