5-chloro-N-[[1-[4-(2-oxo-1-pyridinyl)-2-(2-pyrrol-1-ylethoxy)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide

C25H21ClN6O3S — CID 59849097

IUPAC5-chloro-N-[[1-[4-(2-oxo-1-pyridinyl)-2-(2-pyrrol-1-ylethoxy)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide
SMILESO=C(NCc1cn(-c2ccc(-n3ccccc3=O)cc2OCCn2cccc2)nn1)c1ccc(Cl)s1
InChIInChI=1S/C25H21ClN6O3S/c26-23-9-8-22(36-23)25(34)27-16-18-17-32(29-28-18)20-7-6-19(31-12-2-1-5-24(31)33)15-21(20)35-14-13-30-10-3-4-11-30/h1-12,15,17H,13-14,16H2,(H,27,34)
InChIKeyBUFNUNLVIQUVFZ-UHFFFAOYSA-N
MW521.00 g/mol
LogP3.94
Rot. Bonds9

About 5-chloro-N-[[1-[4-(2-oxo-1-pyridinyl)-2-(2-pyrrol-1-ylethoxy)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide

5-chloro-N-[[1-[4-(2-oxo-1-pyridinyl)-2-(2-pyrrol-1-ylethoxy)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide (PubChem CID 59849097) has the molecular formula C25H21ClN6O3S and a molecular weight of 521.00 g/mol. Its IUPAC name is 5-chloro-N-[[1-[4-(2-oxo-1-pyridinyl)-2-(2-pyrrol-1-ylethoxy)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[[1-[4-(2-oxo-1-pyridinyl)-2-(2-pyrrol-1-ylethoxy)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide
PubChem CID59849097
Molecular FormulaC25H21ClN6O3S
Molecular Weight521.00 g/mol
Exact Mass520.11
IUPAC Name5-chloro-N-[[1-[4-(2-oxo-1-pyridinyl)-2-(2-pyrrol-1-ylethoxy)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide
SMILESO=C(NCc1cn(-c2ccc(-n3ccccc3=O)cc2OCCn2cccc2)nn1)c1ccc(Cl)s1
InChIInChI=1S/C25H21ClN6O3S/c26-23-9-8-22(36-23)25(34)27-16-18-17-32(29-28-18)20-7-6-19(31-12-2-1-5-24(31)33)15-21(20)35-14-13-30-10-3-4-11-30/h1-12,15,17H,13-14,16H2,(H,27,34)
InChIKeyBUFNUNLVIQUVFZ-UHFFFAOYSA-N
XLogP3.94
TPSA95.97 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.00
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

5-chloro-N-[[1-[2-[(2S)-2,3-dihydroxypropoxy]-4-(2-oxo-1-pyridinyl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide
CID 25002203
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
5-chloro-N-[[1-[2-(methylcarbamoyl)-4-(2-oxo-1-pyridinyl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide
CID 24997758
N-[[1-[2-acetamido-4-(2-oxo-1-pyridinyl)phenyl]triazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide
CID 24999600
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-(1,1-dioxo-1,4-thiazinan-4-yl)-4-(2-oxo-1-pyridinyl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide
CID 25002201
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-[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-[2-(dimethylamino)ethylcarbamoyl]-4-(2-oxo-1-pyridinyl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide
CID 24997757
5-chloro-N-[[1-[2-[2-(dimethylamino)ethyl-methylcarbamoyl]-4-(2-oxo-1-pyridinyl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide
CID 24998054

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[[1-[4-(2-oxo-1-pyridinyl)-2-(2-pyrrol-1-ylethoxy)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide?
The IUPAC name of 5-chloro-N-[[1-[4-(2-oxo-1-pyridinyl)-2-(2-pyrrol-1-ylethoxy)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide (CID 59849097) is 5-chloro-N-[[1-[4-(2-oxo-1-pyridinyl)-2-(2-pyrrol-1-ylethoxy)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[[1-[4-(2-oxo-1-pyridinyl)-2-(2-pyrrol-1-ylethoxy)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide?
The canonical SMILES for 5-chloro-N-[[1-[4-(2-oxo-1-pyridinyl)-2-(2-pyrrol-1-ylethoxy)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide is O=C(NCc1cn(-c2ccc(-n3ccccc3=O)cc2OCCn2cccc2)nn1)c1ccc(Cl)s1.
What is the InChIKey of 5-chloro-N-[[1-[4-(2-oxo-1-pyridinyl)-2-(2-pyrrol-1-ylethoxy)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide?
The InChIKey is BUFNUNLVIQUVFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN6O3S/c26-23-9-8-22(36-23)25(34)27-16-18-17-32(29-28-18)20-7-6-19(31-12-2-1-5-24(31)33)15-21(20)35-14-13-30-10-3-4-11-30/h1-12,15,17H,13-14,16H2,(H,27,34).
What are the key properties of 5-chloro-N-[[1-[4-(2-oxo-1-pyridinyl)-2-(2-pyrrol-1-ylethoxy)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide?
5-chloro-N-[[1-[4-(2-oxo-1-pyridinyl)-2-(2-pyrrol-1-ylethoxy)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide has a molecular weight of 521.00 g/mol, XLogP of 3.94, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[[1-[4-(2-oxo-1-pyridinyl)-2-(2-pyrrol-1-ylethoxy)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 59849097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).