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

C23H21ClN6O4S2 — CID 25002201

IUPAC5-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
SMILESO=C(NCc1cn(-c2ccc(-n3ccccc3=O)cc2N2CCS(=O)(=O)CC2)nn1)c1ccc(Cl)s1
InChIInChI=1S/C23H21ClN6O4S2/c24-21-7-6-20(35-21)23(32)25-14-16-15-30(27-26-16)18-5-4-17(29-8-2-1-3-22(29)31)13-19(18)28-9-11-36(33,34)12-10-28/h1-8,13,15H,9-12,14H2,(H,25,32)
InChIKeyUJYBUHTWJDKSJC-UHFFFAOYSA-N
MW545.05 g/mol
LogP2.30
Rot. Bonds6

About 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

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 (PubChem CID 25002201) has the molecular formula C23H21ClN6O4S2 and a molecular weight of 545.05 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID25002201
Molecular FormulaC23H21ClN6O4S2
Molecular Weight545.05 g/mol
Exact Mass544.08
IUPAC Name5-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
SMILESO=C(NCc1cn(-c2ccc(-n3ccccc3=O)cc2N2CCS(=O)(=O)CC2)nn1)c1ccc(Cl)s1
InChIInChI=1S/C23H21ClN6O4S2/c24-21-7-6-20(35-21)23(32)25-14-16-15-30(27-26-16)18-5-4-17(29-8-2-1-3-22(29)31)13-19(18)28-9-11-36(33,34)12-10-28/h1-8,13,15H,9-12,14H2,(H,25,32)
InChIKeyUJYBUHTWJDKSJC-UHFFFAOYSA-N
XLogP2.30
TPSA119.19 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.05
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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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-[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-[4-(dimethylamino)piperidin-1-yl]-4-(2-oxo-1-pyridinyl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide
CID 24997441
N-[[1-[2-(4-acetamidopiperidin-1-yl)-4-(2-oxo-1-pyridinyl)phenyl]triazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide
CID 24997439
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
5-chloro-N-[[1-[3-(2-oxo-1-pyridinyl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide
CID 59260077
5-chloro-N-[[1-[4-(2-oxo-1-pyridinyl)-2-(2-pyrrol-1-ylethoxy)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide
CID 59849097
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(NCc1cn(-c2ccc(-n3ccccc3=O)cc2N2CCS(=O)(=O)CC2)nn1)c1ccc(Cl)s1.
What is the InChIKey of 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?
The InChIKey is UJYBUHTWJDKSJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN6O4S2/c24-21-7-6-20(35-21)23(32)25-14-16-15-30(27-26-16)18-5-4-17(29-8-2-1-3-22(29)31)13-19(18)28-9-11-36(33,34)12-10-28/h1-8,13,15H,9-12,14H2,(H,25,32).
What are the key properties of 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?
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 has a molecular weight of 545.05 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 25002201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).