N-[5-(3-methoxyazetidine-1-carbonyl)-2-(2-methylanilino)-3-pyridinyl]-1-benzothiophene-3-carboxamide

C26H24N4O3S — CID 176510216

IUPACN-[5-(3-methoxyazetidine-1-carbonyl)-2-(2-methylanilino)-3-pyridinyl]-1-benzothiophene-3-carboxamide
SMILESCOC1CN(C(=O)c2cnc(Nc3ccccc3C)c(NC(=O)c3csc4ccccc34)c2)C1
InChIInChI=1S/C26H24N4O3S/c1-16-7-3-5-9-21(16)28-24-22(11-17(12-27-24)26(32)30-13-18(14-30)33-2)29-25(31)20-15-34-23-10-6-4-8-19(20)23/h3-12,15,18H,13-14H2,1-2H3,(H,27,28)(H,29,31)
InChIKeyNMKZNRPFVXJNNS-UHFFFAOYSA-N
MW472.57 g/mol
LogP5.07
Rot. Bonds6

About N-[5-(3-methoxyazetidine-1-carbonyl)-2-(2-methylanilino)-3-pyridinyl]-1-benzothiophene-3-carboxamide

N-[5-(3-methoxyazetidine-1-carbonyl)-2-(2-methylanilino)-3-pyridinyl]-1-benzothiophene-3-carboxamide (PubChem CID 176510216) has the molecular formula C26H24N4O3S and a molecular weight of 472.57 g/mol. Its IUPAC name is N-[5-(3-methoxyazetidine-1-carbonyl)-2-(2-methylanilino)-3-pyridinyl]-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-[5-(3-methoxyazetidine-1-carbonyl)-2-(2-methylanilino)-3-pyridinyl]-1-benzothiophene-3-carboxamide
PubChem CID176510216
Molecular FormulaC26H24N4O3S
Molecular Weight472.57 g/mol
Exact Mass472.16
IUPAC NameN-[5-(3-methoxyazetidine-1-carbonyl)-2-(2-methylanilino)-3-pyridinyl]-1-benzothiophene-3-carboxamide
SMILESCOC1CN(C(=O)c2cnc(Nc3ccccc3C)c(NC(=O)c3csc4ccccc34)c2)C1
InChIInChI=1S/C26H24N4O3S/c1-16-7-3-5-9-21(16)28-24-22(11-17(12-27-24)26(32)30-13-18(14-30)33-2)29-25(31)20-15-34-23-10-6-4-8-19(20)23/h3-12,15,18H,13-14H2,1-2H3,(H,27,28)(H,29,31)
InChIKeyNMKZNRPFVXJNNS-UHFFFAOYSA-N
XLogP5.07
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.57
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(2-methylanilino)-5-(methylcarbamothioyl)-3-pyridinyl]-1-benzothiophene-3-carboxamide
CID 176510139
5-(1-benzothiophene-3-carbonylamino)-6-(2-methylanilino)-N-(1-methylpyrrolidin-3-yl)pyridine-3-carboxamide
CID 176510239
5-(1-benzothiophene-3-carbonylamino)-N-(3-hydroxycyclopentyl)-6-(2-methylanilino)pyridine-3-carboxamide
CID 167512110
5-(1-benzothiophene-3-carbonylamino)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6-(2-methylanilino)pyridine-3-carboxamide
CID 176510190
5-(1-benzothiophene-3-carbonylamino)-N-[(3-hydroxycyclopentyl)methyl]-6-(2-methylanilino)pyridine-3-carboxamide
CID 176510250
5-(1-benzothiophene-3-carbonylamino)-N-[(3R)-3,4-dihydro-2H-chromen-3-yl]-6-(2-methylanilino)pyridine-3-carboxamide
CID 176510273
5-(1-benzothiophene-3-carbonylamino)-6-(2-methylanilino)-N-(oxan-3-ylmethyl)pyridine-3-carboxamide
CID 167512078
5-(1-benzothiophene-3-carbonylamino)-6-(2-methylanilino)-N-(2-methylindazol-6-yl)pyridine-3-carboxamide
CID 176510263
5-(1-benzothiophene-3-carbonylamino)-6-(4-methylanilino)-N-[(1-methylpyrazol-4-yl)methyl]pyridine-3-carboxamide
CID 176510050
methyl 2-[5-(1-benzothiophene-3-carbonylamino)-4-(2-methylanilino)-2-oxo-1-pyridinyl]acetate
CID 176510087
N-(3-methyl-2-pyridinyl)-1-benzothiophene-3-carboxamide
CID 25343168
5-[(4-fluoro-3,5-dimethylbenzoyl)amino]-N-methyl-6-(2-methylanilino)pyridine-3-carboxamide
CID 167512340

Frequently Asked Questions

What is the IUPAC name of N-[5-(3-methoxyazetidine-1-carbonyl)-2-(2-methylanilino)-3-pyridinyl]-1-benzothiophene-3-carboxamide?
The IUPAC name of N-[5-(3-methoxyazetidine-1-carbonyl)-2-(2-methylanilino)-3-pyridinyl]-1-benzothiophene-3-carboxamide (CID 176510216) is N-[5-(3-methoxyazetidine-1-carbonyl)-2-(2-methylanilino)-3-pyridinyl]-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-[5-(3-methoxyazetidine-1-carbonyl)-2-(2-methylanilino)-3-pyridinyl]-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-[5-(3-methoxyazetidine-1-carbonyl)-2-(2-methylanilino)-3-pyridinyl]-1-benzothiophene-3-carboxamide is COC1CN(C(=O)c2cnc(Nc3ccccc3C)c(NC(=O)c3csc4ccccc34)c2)C1.
What is the InChIKey of N-[5-(3-methoxyazetidine-1-carbonyl)-2-(2-methylanilino)-3-pyridinyl]-1-benzothiophene-3-carboxamide?
The InChIKey is NMKZNRPFVXJNNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O3S/c1-16-7-3-5-9-21(16)28-24-22(11-17(12-27-24)26(32)30-13-18(14-30)33-2)29-25(31)20-15-34-23-10-6-4-8-19(20)23/h3-12,15,18H,13-14H2,1-2H3,(H,27,28)(H,29,31).
What are the key properties of N-[5-(3-methoxyazetidine-1-carbonyl)-2-(2-methylanilino)-3-pyridinyl]-1-benzothiophene-3-carboxamide?
N-[5-(3-methoxyazetidine-1-carbonyl)-2-(2-methylanilino)-3-pyridinyl]-1-benzothiophene-3-carboxamide has a molecular weight of 472.57 g/mol, XLogP of 5.07, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3-methoxyazetidine-1-carbonyl)-2-(2-methylanilino)-3-pyridinyl]-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 176510216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).