N-methyl-2-[4-(methylcarbamoyl)phenyl]-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophene-6-carboxamide;hydrochloride

C32H34ClN3O4S — CID 22001278

IUPACN-methyl-2-[4-(methylcarbamoyl)phenyl]-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophene-6-carboxamide;hydrochloride
SMILESCNC(=O)c1ccc(-c2sc3cc(C(=O)NC)ccc3c2C(=O)c2ccc(OCCN3CCCCC3)cc2)cc1.Cl
InChIInChI=1S/C32H33N3O4S.ClH/c1-33-31(37)23-8-6-22(7-9-23)30-28(26-15-12-24(32(38)34-2)20-27(26)40-30)29(36)21-10-13-25(14-11-21)39-19-18-35-16-4-3-5-17-35;/h6-15,20H,3-5,16-19H2,1-2H3,(H,33,37)(H,34,38);1H
InChIKeyJOGOKNSKGPFZHM-UHFFFAOYSA-N
MW592.16 g/mol
LogP5.80
Rot. Bonds9

About N-methyl-2-[4-(methylcarbamoyl)phenyl]-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophene-6-carboxamide;hydrochloride

N-methyl-2-[4-(methylcarbamoyl)phenyl]-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophene-6-carboxamide;hydrochloride (PubChem CID 22001278) has the molecular formula C32H34ClN3O4S and a molecular weight of 592.16 g/mol. Its IUPAC name is N-methyl-2-[4-(methylcarbamoyl)phenyl]-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophene-6-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-methyl-2-[4-(methylcarbamoyl)phenyl]-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophene-6-carboxamide;hydrochloride
PubChem CID22001278
Molecular FormulaC32H34ClN3O4S
Molecular Weight592.16 g/mol
Exact Mass591.20
IUPAC NameN-methyl-2-[4-(methylcarbamoyl)phenyl]-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophene-6-carboxamide;hydrochloride
SMILESCNC(=O)c1ccc(-c2sc3cc(C(=O)NC)ccc3c2C(=O)c2ccc(OCCN3CCCCC3)cc2)cc1.Cl
InChIInChI=1S/C32H33N3O4S.ClH/c1-33-31(37)23-8-6-22(7-9-23)30-28(26-15-12-24(32(38)34-2)20-27(26)40-30)29(36)21-10-13-25(14-11-21)39-19-18-35-16-4-3-5-17-35;/h6-15,20H,3-5,16-19H2,1-2H3,(H,33,37)(H,34,38);1H
InChIKeyJOGOKNSKGPFZHM-UHFFFAOYSA-N
XLogP5.80
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.16
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-phenyl-2-[4-(phenylcarbamoyl)phenyl]-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophene-6-carboxamide
CID 22001246
N-(4-chlorophenyl)-2-[4-[(4-chlorophenyl)carbamoyl]phenyl]-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophene-6-carboxamide
CID 18357247
bis([6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone);dihydrochloride
CID 173469458
[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;methanesulfonic acid
CID 87430017
[6-chloro-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone
CID 10745716
[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;phosphoric acid
CID 87443248
ethane;[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;propane
CID 142962762
[4-[6-(4-methylbenzoyl)oxy-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenyl] 4-methylbenzoate;hydrochloride
CID 22222802
[2-(4-fluorophenyl)-6-methoxy-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
CID 100980643
[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone phosphate
CID 56928528
(6-methoxy-2-phenyl-1-benzothiophen-3-yl)-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
CID 10648095
[2-(4-ethylphenyl)-6-hydroxy-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
CID 10791082

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[4-(methylcarbamoyl)phenyl]-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophene-6-carboxamide;hydrochloride?
The IUPAC name of N-methyl-2-[4-(methylcarbamoyl)phenyl]-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophene-6-carboxamide;hydrochloride (CID 22001278) is N-methyl-2-[4-(methylcarbamoyl)phenyl]-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophene-6-carboxamide;hydrochloride.
What is the SMILES notation for N-methyl-2-[4-(methylcarbamoyl)phenyl]-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophene-6-carboxamide;hydrochloride?
The canonical SMILES for N-methyl-2-[4-(methylcarbamoyl)phenyl]-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophene-6-carboxamide;hydrochloride is CNC(=O)c1ccc(-c2sc3cc(C(=O)NC)ccc3c2C(=O)c2ccc(OCCN3CCCCC3)cc2)cc1.Cl.
What is the InChIKey of N-methyl-2-[4-(methylcarbamoyl)phenyl]-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophene-6-carboxamide;hydrochloride?
The InChIKey is JOGOKNSKGPFZHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N3O4S.ClH/c1-33-31(37)23-8-6-22(7-9-23)30-28(26-15-12-24(32(38)34-2)20-27(26)40-30)29(36)21-10-13-25(14-11-21)39-19-18-35-16-4-3-5-17-35;/h6-15,20H,3-5,16-19H2,1-2H3,(H,33,37)(H,34,38);1H.
What are the key properties of N-methyl-2-[4-(methylcarbamoyl)phenyl]-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophene-6-carboxamide;hydrochloride?
N-methyl-2-[4-(methylcarbamoyl)phenyl]-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophene-6-carboxamide;hydrochloride has a molecular weight of 592.16 g/mol, XLogP of 5.80, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[4-(methylcarbamoyl)phenyl]-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophene-6-carboxamide;hydrochloride is sourced from PubChem (CID 22001278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).