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

C23H28N2OS2 — CID 91537731

IUPACN-[[4-[dimethylamino(thiophen-2-yl)methyl]cyclohexyl]methyl]-1-benzothiophene-3-carboxamide
SMILESCN(C)C(c1cccs1)C1CCC(CNC(=O)c2csc3ccccc23)CC1
InChIInChI=1S/C23H28N2OS2/c1-25(2)22(21-8-5-13-27-21)17-11-9-16(10-12-17)14-24-23(26)19-15-28-20-7-4-3-6-18(19)20/h3-8,13,15-17,22H,9-12,14H2,1-2H3,(H,24,26)
InChIKeyIGVXGNBOKZWQME-UHFFFAOYSA-N
MW412.62 g/mol
LogP5.80
Rot. Bonds6

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

N-[[4-[dimethylamino(thiophen-2-yl)methyl]cyclohexyl]methyl]-1-benzothiophene-3-carboxamide (PubChem CID 91537731) has the molecular formula C23H28N2OS2 and a molecular weight of 412.62 g/mol. Its IUPAC name is N-[[4-[dimethylamino(thiophen-2-yl)methyl]cyclohexyl]methyl]-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-[[4-[dimethylamino(thiophen-2-yl)methyl]cyclohexyl]methyl]-1-benzothiophene-3-carboxamide
PubChem CID91537731
Molecular FormulaC23H28N2OS2
Molecular Weight412.62 g/mol
Exact Mass412.16
IUPAC NameN-[[4-[dimethylamino(thiophen-2-yl)methyl]cyclohexyl]methyl]-1-benzothiophene-3-carboxamide
SMILESCN(C)C(c1cccs1)C1CCC(CNC(=O)c2csc3ccccc23)CC1
InChIInChI=1S/C23H28N2OS2/c1-25(2)22(21-8-5-13-27-21)17-11-9-16(10-12-17)14-24-23(26)19-15-28-20-7-4-3-6-18(19)20/h3-8,13,15-17,22H,9-12,14H2,1-2H3,(H,24,26)
InChIKeyIGVXGNBOKZWQME-UHFFFAOYSA-N
XLogP5.80
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.62
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[4-[dimethylamino(thiophen-2-yl)methyl]cyclohexyl]methyl]-2-thiophen-2-ylacetamide
CID 66994303
5-chloro-N-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]-4-methoxythiophene-3-carboxamide
CID 91569884
1-[4-(aminomethyl)cyclohexyl]-N,N-dimethyl-1-thiophen-2-ylmethanamine
CID 24739735
N-[2-[4-[dimethylamino(thiophen-2-yl)methyl]cyclohexyl]ethyl]-4-fluorobenzamide
CID 66993904
N-[2-(dimethylamino)ethyl]-1-benzothiophene-3-carboxamide
CID 13058563
N-[(2S)-2-hydroxypropyl]-1-benzothiophene-3-carboxamide
CID 83030979
2-bromo-N-[[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]methyl]benzamide
CID 66993402
2-[2-[(4-chlorophenyl)sulfonyl-methylamino]ethoxy]-N-[[4-[dimethylamino(thiophen-2-yl)methyl]cyclohexyl]methyl]acetamide
CID 66702656
N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-1-benzothiophene-3-carboxamide
CID 24638739
N-[(2R)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-1-benzothiophene-3-carboxamide
CID 32692271
N-(2,2-diethoxyethyl)-1-benzothiophene-3-carboxamide
CID 112723140
1-cyclohexyl-N,N-dimethyl-1-thiophen-2-ylmethanamine
CID 68703727

Frequently Asked Questions

What is the IUPAC name of N-[[4-[dimethylamino(thiophen-2-yl)methyl]cyclohexyl]methyl]-1-benzothiophene-3-carboxamide?
The IUPAC name of N-[[4-[dimethylamino(thiophen-2-yl)methyl]cyclohexyl]methyl]-1-benzothiophene-3-carboxamide (CID 91537731) is N-[[4-[dimethylamino(thiophen-2-yl)methyl]cyclohexyl]methyl]-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-[[4-[dimethylamino(thiophen-2-yl)methyl]cyclohexyl]methyl]-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-[[4-[dimethylamino(thiophen-2-yl)methyl]cyclohexyl]methyl]-1-benzothiophene-3-carboxamide is CN(C)C(c1cccs1)C1CCC(CNC(=O)c2csc3ccccc23)CC1.
What is the InChIKey of N-[[4-[dimethylamino(thiophen-2-yl)methyl]cyclohexyl]methyl]-1-benzothiophene-3-carboxamide?
The InChIKey is IGVXGNBOKZWQME-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2OS2/c1-25(2)22(21-8-5-13-27-21)17-11-9-16(10-12-17)14-24-23(26)19-15-28-20-7-4-3-6-18(19)20/h3-8,13,15-17,22H,9-12,14H2,1-2H3,(H,24,26).
What are the key properties of N-[[4-[dimethylamino(thiophen-2-yl)methyl]cyclohexyl]methyl]-1-benzothiophene-3-carboxamide?
N-[[4-[dimethylamino(thiophen-2-yl)methyl]cyclohexyl]methyl]-1-benzothiophene-3-carboxamide has a molecular weight of 412.62 g/mol, XLogP of 5.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[dimethylamino(thiophen-2-yl)methyl]cyclohexyl]methyl]-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 91537731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).