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

C20H21N5O3S — CID 71060837

IUPAC5-[[4-[(2-methoxyethylamino)methyl]benzoyl]amino]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide
SMILESCOCCNCc1ccc(C(=O)Nc2sc(-c3ccncc3)nc2C(N)=O)cc1
InChIInChI=1S/C20H21N5O3S/c1-28-11-10-23-12-13-2-4-14(5-3-13)18(27)25-20-16(17(21)26)24-19(29-20)15-6-8-22-9-7-15/h2-9,23H,10-12H2,1H3,(H2,21,26)(H,25,27)
InChIKeyVQAVTPGDFOJCLZ-UHFFFAOYSA-N
MW411.49 g/mol
LogP2.29
Rot. Bonds9

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

5-[[4-[(2-methoxyethylamino)methyl]benzoyl]amino]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide (PubChem CID 71060837) has the molecular formula C20H21N5O3S and a molecular weight of 411.49 g/mol. Its IUPAC name is 5-[[4-[(2-methoxyethylamino)methyl]benzoyl]amino]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name5-[[4-[(2-methoxyethylamino)methyl]benzoyl]amino]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide
PubChem CID71060837
Molecular FormulaC20H21N5O3S
Molecular Weight411.49 g/mol
Exact Mass411.14
IUPAC Name5-[[4-[(2-methoxyethylamino)methyl]benzoyl]amino]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide
SMILESCOCCNCc1ccc(C(=O)Nc2sc(-c3ccncc3)nc2C(N)=O)cc1
InChIInChI=1S/C20H21N5O3S/c1-28-11-10-23-12-13-2-4-14(5-3-13)18(27)25-20-16(17(21)26)24-19(29-20)15-6-8-22-9-7-15/h2-9,23H,10-12H2,1H3,(H2,21,26)(H,25,27)
InChIKeyVQAVTPGDFOJCLZ-UHFFFAOYSA-N
XLogP2.29
TPSA119.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.49
LogP ≤ 52.29
H-Bond Donors ≤ 53
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-[[4-[(2-methoxyethylamino)methyl]benzoyl]amino]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide?
The IUPAC name of 5-[[4-[(2-methoxyethylamino)methyl]benzoyl]amino]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide (CID 71060837) is 5-[[4-[(2-methoxyethylamino)methyl]benzoyl]amino]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 5-[[4-[(2-methoxyethylamino)methyl]benzoyl]amino]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide?
The canonical SMILES for 5-[[4-[(2-methoxyethylamino)methyl]benzoyl]amino]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide is COCCNCc1ccc(C(=O)Nc2sc(-c3ccncc3)nc2C(N)=O)cc1.
What is the InChIKey of 5-[[4-[(2-methoxyethylamino)methyl]benzoyl]amino]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide?
The InChIKey is VQAVTPGDFOJCLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3S/c1-28-11-10-23-12-13-2-4-14(5-3-13)18(27)25-20-16(17(21)26)24-19(29-20)15-6-8-22-9-7-15/h2-9,23H,10-12H2,1H3,(H2,21,26)(H,25,27).
What are the key properties of 5-[[4-[(2-methoxyethylamino)methyl]benzoyl]amino]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide?
5-[[4-[(2-methoxyethylamino)methyl]benzoyl]amino]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide has a molecular weight of 411.49 g/mol, XLogP of 2.29, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(2-methoxyethylamino)methyl]benzoyl]amino]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 71060837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).