5-[2-[4-[(2-methoxyethylamino)methyl]phenyl]-2-oxoethyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide

C21H22N4O3S — CID 158067204

IUPAC5-[2-[4-[(2-methoxyethylamino)methyl]phenyl]-2-oxoethyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide
SMILESCOCCNCc1ccc(C(=O)Cc2sc(-c3ccncc3)nc2C(N)=O)cc1
InChIInChI=1S/C21H22N4O3S/c1-28-11-10-24-13-14-2-4-15(5-3-14)17(26)12-18-19(20(22)27)25-21(29-18)16-6-8-23-9-7-16/h2-9,24H,10-13H2,1H3,(H2,22,27)
InChIKeyFLJLNDSALLGCMH-UHFFFAOYSA-N
MW410.50 g/mol
LogP2.47
Rot. Bonds10

About 5-[2-[4-[(2-methoxyethylamino)methyl]phenyl]-2-oxoethyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide

5-[2-[4-[(2-methoxyethylamino)methyl]phenyl]-2-oxoethyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide (PubChem CID 158067204) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is 5-[2-[4-[(2-methoxyethylamino)methyl]phenyl]-2-oxoethyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name5-[2-[4-[(2-methoxyethylamino)methyl]phenyl]-2-oxoethyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide
PubChem CID158067204
Molecular FormulaC21H22N4O3S
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC Name5-[2-[4-[(2-methoxyethylamino)methyl]phenyl]-2-oxoethyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide
SMILESCOCCNCc1ccc(C(=O)Cc2sc(-c3ccncc3)nc2C(N)=O)cc1
InChIInChI=1S/C21H22N4O3S/c1-28-11-10-24-13-14-2-4-15(5-3-14)17(26)12-18-19(20(22)27)25-21(29-18)16-6-8-23-9-7-16/h2-9,24H,10-13H2,1H3,(H2,22,27)
InChIKeyFLJLNDSALLGCMH-UHFFFAOYSA-N
XLogP2.47
TPSA107.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[(2-methoxyethylamino)methyl]phenyl]-2-oxoethyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide?
The IUPAC name of 5-[2-[4-[(2-methoxyethylamino)methyl]phenyl]-2-oxoethyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide (CID 158067204) is 5-[2-[4-[(2-methoxyethylamino)methyl]phenyl]-2-oxoethyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 5-[2-[4-[(2-methoxyethylamino)methyl]phenyl]-2-oxoethyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide?
The canonical SMILES for 5-[2-[4-[(2-methoxyethylamino)methyl]phenyl]-2-oxoethyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide is COCCNCc1ccc(C(=O)Cc2sc(-c3ccncc3)nc2C(N)=O)cc1.
What is the InChIKey of 5-[2-[4-[(2-methoxyethylamino)methyl]phenyl]-2-oxoethyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide?
The InChIKey is FLJLNDSALLGCMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S/c1-28-11-10-24-13-14-2-4-15(5-3-14)17(26)12-18-19(20(22)27)25-21(29-18)16-6-8-23-9-7-16/h2-9,24H,10-13H2,1H3,(H2,22,27).
What are the key properties of 5-[2-[4-[(2-methoxyethylamino)methyl]phenyl]-2-oxoethyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide?
5-[2-[4-[(2-methoxyethylamino)methyl]phenyl]-2-oxoethyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide has a molecular weight of 410.50 g/mol, XLogP of 2.47, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[(2-methoxyethylamino)methyl]phenyl]-2-oxoethyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 158067204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).