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

C28H28ClN3OS — CID 101479965

IUPAC3-chloro-N-[4-(methylamino)cyclohexyl]-N-[(4-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide
SMILESCNC1CCC(N(Cc2ccc(-c3ccncc3)cc2)C(=O)c2sc3ccccc3c2Cl)CC1
InChIInChI=1S/C28H28ClN3OS/c1-30-22-10-12-23(13-11-22)32(28(33)27-26(29)24-4-2-3-5-25(24)34-27)18-19-6-8-20(9-7-19)21-14-16-31-17-15-21/h2-9,14-17,22-23,30H,10-13,18H2,1H3
InChIKeyBZIGWSYUPLAQSU-UHFFFAOYSA-N
MW490.07 g/mol
LogP6.79
Rot. Bonds6

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

3-chloro-N-[4-(methylamino)cyclohexyl]-N-[(4-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide (PubChem CID 101479965) has the molecular formula C28H28ClN3OS and a molecular weight of 490.07 g/mol. Its IUPAC name is 3-chloro-N-[4-(methylamino)cyclohexyl]-N-[(4-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[4-(methylamino)cyclohexyl]-N-[(4-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide
PubChem CID101479965
Molecular FormulaC28H28ClN3OS
Molecular Weight490.07 g/mol
Exact Mass489.16
IUPAC Name3-chloro-N-[4-(methylamino)cyclohexyl]-N-[(4-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide
SMILESCNC1CCC(N(Cc2ccc(-c3ccncc3)cc2)C(=O)c2sc3ccccc3c2Cl)CC1
InChIInChI=1S/C28H28ClN3OS/c1-30-22-10-12-23(13-11-22)32(28(33)27-26(29)24-4-2-3-5-25(24)34-27)18-19-6-8-20(9-7-19)21-14-16-31-17-15-21/h2-9,14-17,22-23,30H,10-13,18H2,1H3
InChIKeyBZIGWSYUPLAQSU-UHFFFAOYSA-N
XLogP6.79
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.07
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-(methylamino)cyclohexyl]-N-[(4-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[4-(methylamino)cyclohexyl]-N-[(4-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide (CID 101479965) is 3-chloro-N-[4-(methylamino)cyclohexyl]-N-[(4-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[4-(methylamino)cyclohexyl]-N-[(4-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[4-(methylamino)cyclohexyl]-N-[(4-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide is CNC1CCC(N(Cc2ccc(-c3ccncc3)cc2)C(=O)c2sc3ccccc3c2Cl)CC1.
What is the InChIKey of 3-chloro-N-[4-(methylamino)cyclohexyl]-N-[(4-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide?
The InChIKey is BZIGWSYUPLAQSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN3OS/c1-30-22-10-12-23(13-11-22)32(28(33)27-26(29)24-4-2-3-5-25(24)34-27)18-19-6-8-20(9-7-19)21-14-16-31-17-15-21/h2-9,14-17,22-23,30H,10-13,18H2,1H3.
What are the key properties of 3-chloro-N-[4-(methylamino)cyclohexyl]-N-[(4-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide?
3-chloro-N-[4-(methylamino)cyclohexyl]-N-[(4-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide has a molecular weight of 490.07 g/mol, XLogP of 6.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4-(methylamino)cyclohexyl]-N-[(4-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 101479965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).