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

C22H24ClN3OS — CID 71458518

IUPAC3-chloro-N-[4-(methylamino)cyclohexyl]-N-(pyridin-4-ylmethyl)-1-benzothiophene-2-carboxamide
SMILESCNC1CCC(N(Cc2ccncc2)C(=O)c2sc3ccccc3c2Cl)CC1
InChIInChI=1S/C22H24ClN3OS/c1-24-16-6-8-17(9-7-16)26(14-15-10-12-25-13-11-15)22(27)21-20(23)18-4-2-3-5-19(18)28-21/h2-5,10-13,16-17,24H,6-9,14H2,1H3
InChIKeyKPTAQXGMYMSABR-UHFFFAOYSA-N
MW413.97 g/mol
LogP5.12
Rot. Bonds5

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

3-chloro-N-[4-(methylamino)cyclohexyl]-N-(pyridin-4-ylmethyl)-1-benzothiophene-2-carboxamide (PubChem CID 71458518) has the molecular formula C22H24ClN3OS and a molecular weight of 413.97 g/mol. Its IUPAC name is 3-chloro-N-[4-(methylamino)cyclohexyl]-N-(pyridin-4-ylmethyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[4-(methylamino)cyclohexyl]-N-(pyridin-4-ylmethyl)-1-benzothiophene-2-carboxamide
PubChem CID71458518
Molecular FormulaC22H24ClN3OS
Molecular Weight413.97 g/mol
Exact Mass413.13
IUPAC Name3-chloro-N-[4-(methylamino)cyclohexyl]-N-(pyridin-4-ylmethyl)-1-benzothiophene-2-carboxamide
SMILESCNC1CCC(N(Cc2ccncc2)C(=O)c2sc3ccccc3c2Cl)CC1
InChIInChI=1S/C22H24ClN3OS/c1-24-16-6-8-17(9-7-16)26(14-15-10-12-25-13-11-15)22(27)21-20(23)18-4-2-3-5-19(18)28-21/h2-5,10-13,16-17,24H,6-9,14H2,1H3
InChIKeyKPTAQXGMYMSABR-UHFFFAOYSA-N
XLogP5.12
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.97
LogP ≤ 55.12
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-(pyridin-4-ylmethyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[4-(methylamino)cyclohexyl]-N-(pyridin-4-ylmethyl)-1-benzothiophene-2-carboxamide (CID 71458518) is 3-chloro-N-[4-(methylamino)cyclohexyl]-N-(pyridin-4-ylmethyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[4-(methylamino)cyclohexyl]-N-(pyridin-4-ylmethyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[4-(methylamino)cyclohexyl]-N-(pyridin-4-ylmethyl)-1-benzothiophene-2-carboxamide is CNC1CCC(N(Cc2ccncc2)C(=O)c2sc3ccccc3c2Cl)CC1.
What is the InChIKey of 3-chloro-N-[4-(methylamino)cyclohexyl]-N-(pyridin-4-ylmethyl)-1-benzothiophene-2-carboxamide?
The InChIKey is KPTAQXGMYMSABR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3OS/c1-24-16-6-8-17(9-7-16)26(14-15-10-12-25-13-11-15)22(27)21-20(23)18-4-2-3-5-19(18)28-21/h2-5,10-13,16-17,24H,6-9,14H2,1H3.
What are the key properties of 3-chloro-N-[4-(methylamino)cyclohexyl]-N-(pyridin-4-ylmethyl)-1-benzothiophene-2-carboxamide?
3-chloro-N-[4-(methylamino)cyclohexyl]-N-(pyridin-4-ylmethyl)-1-benzothiophene-2-carboxamide has a molecular weight of 413.97 g/mol, XLogP of 5.12, 5 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-(pyridin-4-ylmethyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 71458518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).