N-[4-(methylamino)cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide

C28H29N3OS — CID 71456834

IUPACN-[4-(methylamino)cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide
SMILESCNC1CCC(N(Cc2cccc(-c3ccncc3)c2)C(=O)c2cc3ccccc3s2)CC1
InChIInChI=1S/C28H29N3OS/c1-29-24-9-11-25(12-10-24)31(28(32)27-18-23-6-2-3-8-26(23)33-27)19-20-5-4-7-22(17-20)21-13-15-30-16-14-21/h2-8,13-18,24-25,29H,9-12,19H2,1H3
InChIKeyZRUKSXCUAFWKGX-UHFFFAOYSA-N
MW455.63 g/mol
LogP6.14
Rot. Bonds6

About N-[4-(methylamino)cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide

N-[4-(methylamino)cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide (PubChem CID 71456834) has the molecular formula C28H29N3OS and a molecular weight of 455.63 g/mol. Its IUPAC name is N-[4-(methylamino)cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-(methylamino)cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide
PubChem CID71456834
Molecular FormulaC28H29N3OS
Molecular Weight455.63 g/mol
Exact Mass455.20
IUPAC NameN-[4-(methylamino)cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide
SMILESCNC1CCC(N(Cc2cccc(-c3ccncc3)c2)C(=O)c2cc3ccccc3s2)CC1
InChIInChI=1S/C28H29N3OS/c1-29-24-9-11-25(12-10-24)31(28(32)27-18-23-6-2-3-8-26(23)33-27)19-20-5-4-7-22(17-20)21-13-15-30-16-14-21/h2-8,13-18,24-25,29H,9-12,19H2,1H3
InChIKeyZRUKSXCUAFWKGX-UHFFFAOYSA-N
XLogP6.14
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.63
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-(methylamino)cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[4-(methylamino)cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide (CID 71456834) is N-[4-(methylamino)cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[4-(methylamino)cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[4-(methylamino)cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide is CNC1CCC(N(Cc2cccc(-c3ccncc3)c2)C(=O)c2cc3ccccc3s2)CC1.
What is the InChIKey of N-[4-(methylamino)cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide?
The InChIKey is ZRUKSXCUAFWKGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3OS/c1-29-24-9-11-25(12-10-24)31(28(32)27-18-23-6-2-3-8-26(23)33-27)19-20-5-4-7-22(17-20)21-13-15-30-16-14-21/h2-8,13-18,24-25,29H,9-12,19H2,1H3.
What are the key properties of N-[4-(methylamino)cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide?
N-[4-(methylamino)cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide has a molecular weight of 455.63 g/mol, XLogP of 6.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(methylamino)cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 71456834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).