N-[[5-(2-acetyl-4-pyridinyl)-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]thiophene-2-carboxamide;dihydrochloride

C27H33Cl2N3O3S — CID 143670236

IUPACN-[[5-(2-acetyl-4-pyridinyl)-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]thiophene-2-carboxamide;dihydrochloride
SMILESCNC1CCC(N(Cc2cc(-c3ccnc(C(C)=O)c3)ccc2OC)C(=O)c2cccs2)CC1.Cl.Cl
InChIInChI=1S/C27H31N3O3S.2ClH/c1-18(31)24-16-20(12-13-29-24)19-6-11-25(33-3)21(15-19)17-30(27(32)26-5-4-14-34-26)23-9-7-22(28-2)8-10-23;;/h4-6,11-16,22-23,28H,7-10,17H2,1-3H3;2*1H
InChIKeyKOXFEDMBONPJFP-UHFFFAOYSA-N
MW550.55 g/mol
LogP6.04
Rot. Bonds8

About N-[[5-(2-acetyl-4-pyridinyl)-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]thiophene-2-carboxamide;dihydrochloride

N-[[5-(2-acetyl-4-pyridinyl)-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]thiophene-2-carboxamide;dihydrochloride (PubChem CID 143670236) has the molecular formula C27H33Cl2N3O3S and a molecular weight of 550.55 g/mol. Its IUPAC name is N-[[5-(2-acetyl-4-pyridinyl)-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]thiophene-2-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-[[5-(2-acetyl-4-pyridinyl)-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]thiophene-2-carboxamide;dihydrochloride
PubChem CID143670236
Molecular FormulaC27H33Cl2N3O3S
Molecular Weight550.55 g/mol
Exact Mass549.16
IUPAC NameN-[[5-(2-acetyl-4-pyridinyl)-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]thiophene-2-carboxamide;dihydrochloride
SMILESCNC1CCC(N(Cc2cc(-c3ccnc(C(C)=O)c3)ccc2OC)C(=O)c2cccs2)CC1.Cl.Cl
InChIInChI=1S/C27H31N3O3S.2ClH/c1-18(31)24-16-20(12-13-29-24)19-6-11-25(33-3)21(15-19)17-30(27(32)26-5-4-14-34-26)23-9-7-22(28-2)8-10-23;;/h4-6,11-16,22-23,28H,7-10,17H2,1-3H3;2*1H
InChIKeyKOXFEDMBONPJFP-UHFFFAOYSA-N
XLogP6.04
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.55
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(2-acetyl-4-pyridinyl)-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]thiophene-2-carboxamide;dihydrochloride?
The IUPAC name of N-[[5-(2-acetyl-4-pyridinyl)-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]thiophene-2-carboxamide;dihydrochloride (CID 143670236) is N-[[5-(2-acetyl-4-pyridinyl)-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]thiophene-2-carboxamide;dihydrochloride.
What is the SMILES notation for N-[[5-(2-acetyl-4-pyridinyl)-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]thiophene-2-carboxamide;dihydrochloride?
The canonical SMILES for N-[[5-(2-acetyl-4-pyridinyl)-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]thiophene-2-carboxamide;dihydrochloride is CNC1CCC(N(Cc2cc(-c3ccnc(C(C)=O)c3)ccc2OC)C(=O)c2cccs2)CC1.Cl.Cl.
What is the InChIKey of N-[[5-(2-acetyl-4-pyridinyl)-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]thiophene-2-carboxamide;dihydrochloride?
The InChIKey is KOXFEDMBONPJFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O3S.2ClH/c1-18(31)24-16-20(12-13-29-24)19-6-11-25(33-3)21(15-19)17-30(27(32)26-5-4-14-34-26)23-9-7-22(28-2)8-10-23;;/h4-6,11-16,22-23,28H,7-10,17H2,1-3H3;2*1H.
What are the key properties of N-[[5-(2-acetyl-4-pyridinyl)-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]thiophene-2-carboxamide;dihydrochloride?
N-[[5-(2-acetyl-4-pyridinyl)-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]thiophene-2-carboxamide;dihydrochloride has a molecular weight of 550.55 g/mol, XLogP of 6.04, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2-acetyl-4-pyridinyl)-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]thiophene-2-carboxamide;dihydrochloride is sourced from PubChem (CID 143670236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).