5-(1-benzothiophene-3-carbonylamino)-6-(2-methylanilino)-N-(oxan-3-ylmethyl)pyridine-3-carboxamide

C28H28N4O3S — CID 167512078

IUPAC5-(1-benzothiophene-3-carbonylamino)-6-(2-methylanilino)-N-(oxan-3-ylmethyl)pyridine-3-carboxamide
SMILESCc1ccccc1Nc1ncc(C(=O)NCC2CCCOC2)cc1NC(=O)c1csc2ccccc12
InChIInChI=1S/C28H28N4O3S/c1-18-7-2-4-10-23(18)31-26-24(32-28(34)22-17-36-25-11-5-3-9-21(22)25)13-20(15-29-26)27(33)30-14-19-8-6-12-35-16-19/h2-5,7,9-11,13,15,17,19H,6,8,12,14,16H2,1H3,(H,29,31)(H,30,33)(H,32,34)
InChIKeyBPYUOCWAVQLHMB-UHFFFAOYSA-N
MW500.62 g/mol
LogP5.76
Rot. Bonds7

About 5-(1-benzothiophene-3-carbonylamino)-6-(2-methylanilino)-N-(oxan-3-ylmethyl)pyridine-3-carboxamide

5-(1-benzothiophene-3-carbonylamino)-6-(2-methylanilino)-N-(oxan-3-ylmethyl)pyridine-3-carboxamide (PubChem CID 167512078) has the molecular formula C28H28N4O3S and a molecular weight of 500.62 g/mol. Its IUPAC name is 5-(1-benzothiophene-3-carbonylamino)-6-(2-methylanilino)-N-(oxan-3-ylmethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name5-(1-benzothiophene-3-carbonylamino)-6-(2-methylanilino)-N-(oxan-3-ylmethyl)pyridine-3-carboxamide
PubChem CID167512078
Molecular FormulaC28H28N4O3S
Molecular Weight500.62 g/mol
Exact Mass500.19
IUPAC Name5-(1-benzothiophene-3-carbonylamino)-6-(2-methylanilino)-N-(oxan-3-ylmethyl)pyridine-3-carboxamide
SMILESCc1ccccc1Nc1ncc(C(=O)NCC2CCCOC2)cc1NC(=O)c1csc2ccccc12
InChIInChI=1S/C28H28N4O3S/c1-18-7-2-4-10-23(18)31-26-24(32-28(34)22-17-36-25-11-5-3-9-21(22)25)13-20(15-29-26)27(33)30-14-19-8-6-12-35-16-19/h2-5,7,9-11,13,15,17,19H,6,8,12,14,16H2,1H3,(H,29,31)(H,30,33)(H,32,34)
InChIKeyBPYUOCWAVQLHMB-UHFFFAOYSA-N
XLogP5.76
TPSA92.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.62
LogP ≤ 55.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

5-(1-benzothiophene-3-carbonylamino)-N-[(3-hydroxycyclopentyl)methyl]-6-(2-methylanilino)pyridine-3-carboxamide
CID 176510250
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-[(3R)-3,4-dihydro-2H-chromen-3-yl]-6-(2-methylanilino)pyridine-3-carboxamide
CID 176510273
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
N-[5-(3-methoxyazetidine-1-carbonyl)-2-(2-methylanilino)-3-pyridinyl]-1-benzothiophene-3-carboxamide
CID 176510216
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
2-hydroxy-3-methyl-N-(oxan-3-ylmethyl)benzamide
CID 61073826
1-(2-methylphenyl)-N-(oxan-3-ylmethyl)pyrazole-4-carboxamide
CID 146087948
5-bromo-N-(oxan-3-ylmethyl)thiophene-3-carboxamide
CID 61019351
N-(oxan-3-ylmethyl)-2-pyridin-2-ylpyrimidine-5-carboxamide
CID 119067967

Frequently Asked Questions

What is the IUPAC name of 5-(1-benzothiophene-3-carbonylamino)-6-(2-methylanilino)-N-(oxan-3-ylmethyl)pyridine-3-carboxamide?
The IUPAC name of 5-(1-benzothiophene-3-carbonylamino)-6-(2-methylanilino)-N-(oxan-3-ylmethyl)pyridine-3-carboxamide (CID 167512078) is 5-(1-benzothiophene-3-carbonylamino)-6-(2-methylanilino)-N-(oxan-3-ylmethyl)pyridine-3-carboxamide.
What is the SMILES notation for 5-(1-benzothiophene-3-carbonylamino)-6-(2-methylanilino)-N-(oxan-3-ylmethyl)pyridine-3-carboxamide?
The canonical SMILES for 5-(1-benzothiophene-3-carbonylamino)-6-(2-methylanilino)-N-(oxan-3-ylmethyl)pyridine-3-carboxamide is Cc1ccccc1Nc1ncc(C(=O)NCC2CCCOC2)cc1NC(=O)c1csc2ccccc12.
What is the InChIKey of 5-(1-benzothiophene-3-carbonylamino)-6-(2-methylanilino)-N-(oxan-3-ylmethyl)pyridine-3-carboxamide?
The InChIKey is BPYUOCWAVQLHMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O3S/c1-18-7-2-4-10-23(18)31-26-24(32-28(34)22-17-36-25-11-5-3-9-21(22)25)13-20(15-29-26)27(33)30-14-19-8-6-12-35-16-19/h2-5,7,9-11,13,15,17,19H,6,8,12,14,16H2,1H3,(H,29,31)(H,30,33)(H,32,34).
What are the key properties of 5-(1-benzothiophene-3-carbonylamino)-6-(2-methylanilino)-N-(oxan-3-ylmethyl)pyridine-3-carboxamide?
5-(1-benzothiophene-3-carbonylamino)-6-(2-methylanilino)-N-(oxan-3-ylmethyl)pyridine-3-carboxamide has a molecular weight of 500.62 g/mol, XLogP of 5.76, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-benzothiophene-3-carbonylamino)-6-(2-methylanilino)-N-(oxan-3-ylmethyl)pyridine-3-carboxamide is sourced from PubChem (CID 167512078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).