N-[[1-[2-(4-acetamidopiperidin-1-yl)-4-(2-oxo-1-pyridinyl)phenyl]triazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide

C26H26ClN7O3S — CID 24997439

IUPACN-[[1-[2-(4-acetamidopiperidin-1-yl)-4-(2-oxo-1-pyridinyl)phenyl]triazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide
SMILESCC(=O)NC1CCN(c2cc(-n3ccccc3=O)ccc2-n2cc(CNC(=O)c3ccc(Cl)s3)nn2)CC1
InChIInChI=1S/C26H26ClN7O3S/c1-17(35)29-18-9-12-32(13-10-18)22-14-20(33-11-3-2-4-25(33)36)5-6-21(22)34-16-19(30-31-34)15-28-26(37)23-7-8-24(27)38-23/h2-8,11,14,16,18H,9-10,12-13,15H2,1H3,(H,28,37)(H,29,35)
InChIKeyOZGDFHRVJPRWEE-UHFFFAOYSA-N
MW552.06 g/mol
LogP3.17
Rot. Bonds7

About N-[[1-[2-(4-acetamidopiperidin-1-yl)-4-(2-oxo-1-pyridinyl)phenyl]triazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide

N-[[1-[2-(4-acetamidopiperidin-1-yl)-4-(2-oxo-1-pyridinyl)phenyl]triazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide (PubChem CID 24997439) has the molecular formula C26H26ClN7O3S and a molecular weight of 552.06 g/mol. Its IUPAC name is N-[[1-[2-(4-acetamidopiperidin-1-yl)-4-(2-oxo-1-pyridinyl)phenyl]triazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[1-[2-(4-acetamidopiperidin-1-yl)-4-(2-oxo-1-pyridinyl)phenyl]triazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide
PubChem CID24997439
Molecular FormulaC26H26ClN7O3S
Molecular Weight552.06 g/mol
Exact Mass551.15
IUPAC NameN-[[1-[2-(4-acetamidopiperidin-1-yl)-4-(2-oxo-1-pyridinyl)phenyl]triazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide
SMILESCC(=O)NC1CCN(c2cc(-n3ccccc3=O)ccc2-n2cc(CNC(=O)c3ccc(Cl)s3)nn2)CC1
InChIInChI=1S/C26H26ClN7O3S/c1-17(35)29-18-9-12-32(13-10-18)22-14-20(33-11-3-2-4-25(33)36)5-6-21(22)34-16-19(30-31-34)15-28-26(37)23-7-8-24(27)38-23/h2-8,11,14,16,18H,9-10,12-13,15H2,1H3,(H,28,37)(H,29,35)
InChIKeyOZGDFHRVJPRWEE-UHFFFAOYSA-N
XLogP3.17
TPSA114.15 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.06
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

1-[2-[4-[[(5-chlorothiophene-2-carbonyl)amino]methyl]triazol-1-yl]-5-(2-oxo-1-pyridinyl)phenyl]piperidine-4-carboxylic acid
CID 59849056
5-chloro-N-[[1-[2-[4-(dimethylamino)piperidin-1-yl]-4-(2-oxo-1-pyridinyl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide
CID 24997441
5-chloro-N-[[1-[4-(2-oxo-1-pyridinyl)-2-(4-propan-2-ylpiperazin-1-yl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide
CID 24990941
5-chloro-N-[[1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-(2-oxo-1-pyridinyl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide
CID 25002201
N-[[1-[2-acetamido-4-(2-oxo-1-pyridinyl)phenyl]triazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide
CID 24999600
5-chloro-N-[[1-[2-(methylcarbamoyl)-4-(2-oxo-1-pyridinyl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide
CID 24997758
N-[[1-[2-(aminomethyl)-4-(2-oxo-1-pyridinyl)phenyl]triazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide
CID 59849061
N-[[1-[2-carbamoyl-4-(2-oxo-1-pyridinyl)phenyl]triazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide
CID 59849086
N-[[1-[2-(1-acetylpiperidin-4-yl)oxy-4-(2-oxo-1-pyridinyl)phenyl]triazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide
CID 25000584
5-chloro-N-[[1-[3-(2-oxo-1-pyridinyl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide
CID 59260077
5-chloro-N-[[1-[2-[2-(dimethylamino)ethyl-methylcarbamoyl]-4-(2-oxo-1-pyridinyl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide
CID 24998054
5-chloro-N-[[1-[2-[2-(dimethylamino)ethylcarbamoyl]-4-(2-oxo-1-pyridinyl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide
CID 24997757

Frequently Asked Questions

What is the IUPAC name of N-[[1-[2-(4-acetamidopiperidin-1-yl)-4-(2-oxo-1-pyridinyl)phenyl]triazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide?
The IUPAC name of N-[[1-[2-(4-acetamidopiperidin-1-yl)-4-(2-oxo-1-pyridinyl)phenyl]triazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide (CID 24997439) is N-[[1-[2-(4-acetamidopiperidin-1-yl)-4-(2-oxo-1-pyridinyl)phenyl]triazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide.
What is the SMILES notation for N-[[1-[2-(4-acetamidopiperidin-1-yl)-4-(2-oxo-1-pyridinyl)phenyl]triazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide?
The canonical SMILES for N-[[1-[2-(4-acetamidopiperidin-1-yl)-4-(2-oxo-1-pyridinyl)phenyl]triazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide is CC(=O)NC1CCN(c2cc(-n3ccccc3=O)ccc2-n2cc(CNC(=O)c3ccc(Cl)s3)nn2)CC1.
What is the InChIKey of N-[[1-[2-(4-acetamidopiperidin-1-yl)-4-(2-oxo-1-pyridinyl)phenyl]triazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide?
The InChIKey is OZGDFHRVJPRWEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN7O3S/c1-17(35)29-18-9-12-32(13-10-18)22-14-20(33-11-3-2-4-25(33)36)5-6-21(22)34-16-19(30-31-34)15-28-26(37)23-7-8-24(27)38-23/h2-8,11,14,16,18H,9-10,12-13,15H2,1H3,(H,28,37)(H,29,35).
What are the key properties of N-[[1-[2-(4-acetamidopiperidin-1-yl)-4-(2-oxo-1-pyridinyl)phenyl]triazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide?
N-[[1-[2-(4-acetamidopiperidin-1-yl)-4-(2-oxo-1-pyridinyl)phenyl]triazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide has a molecular weight of 552.06 g/mol, XLogP of 3.17, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[2-(4-acetamidopiperidin-1-yl)-4-(2-oxo-1-pyridinyl)phenyl]triazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide is sourced from PubChem (CID 24997439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).