N-[(4-methoxyphenyl)methyl]-4-(2-methylpropanoylamino)-3-pyridin-2-yl-1,2-thiazole-5-carboxamide

C21H22N4O3S — CID 53141321

IUPACN-[(4-methoxyphenyl)methyl]-4-(2-methylpropanoylamino)-3-pyridin-2-yl-1,2-thiazole-5-carboxamide
SMILESCOc1ccc(CNC(=O)c2snc(-c3ccccn3)c2NC(=O)C(C)C)cc1
InChIInChI=1S/C21H22N4O3S/c1-13(2)20(26)24-18-17(16-6-4-5-11-22-16)25-29-19(18)21(27)23-12-14-7-9-15(28-3)10-8-14/h4-11,13H,12H2,1-3H3,(H,23,27)(H,24,26)
InChIKeyPTEMFVGRXJRSSV-UHFFFAOYSA-N
MW410.50 g/mol
LogP3.74
Rot. Bonds7

About N-[(4-methoxyphenyl)methyl]-4-(2-methylpropanoylamino)-3-pyridin-2-yl-1,2-thiazole-5-carboxamide

N-[(4-methoxyphenyl)methyl]-4-(2-methylpropanoylamino)-3-pyridin-2-yl-1,2-thiazole-5-carboxamide (PubChem CID 53141321) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-4-(2-methylpropanoylamino)-3-pyridin-2-yl-1,2-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-4-(2-methylpropanoylamino)-3-pyridin-2-yl-1,2-thiazole-5-carboxamide
PubChem CID53141321
Molecular FormulaC21H22N4O3S
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC NameN-[(4-methoxyphenyl)methyl]-4-(2-methylpropanoylamino)-3-pyridin-2-yl-1,2-thiazole-5-carboxamide
SMILESCOc1ccc(CNC(=O)c2snc(-c3ccccn3)c2NC(=O)C(C)C)cc1
InChIInChI=1S/C21H22N4O3S/c1-13(2)20(26)24-18-17(16-6-4-5-11-22-16)25-29-19(18)21(27)23-12-14-7-9-15(28-3)10-8-14/h4-11,13H,12H2,1-3H3,(H,23,27)(H,24,26)
InChIKeyPTEMFVGRXJRSSV-UHFFFAOYSA-N
XLogP3.74
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-amino-N-[(2,5-dimethoxyphenyl)methyl]-3-pyridin-2-yl-1,2-thiazole-5-carboxamide
CID 53141242
2-(4-methoxyphenyl)-N-[(6-pyridin-2-yl-3-pyridinyl)methyl]acetamide
CID 110714393
4-amino-N-[(2-fluorophenyl)methyl]-3-pyridin-2-yl-1,2-thiazole-5-carboxamide
CID 53141228
4-(cyclopropanecarbonylamino)-3-pyridin-2-yl-N-[[3-(trifluoromethyl)phenyl]methyl]-1,2-thiazole-5-carboxamide
CID 53141343
4-amino-3-N-[(2-chlorophenyl)methyl]-5-N-[(4-methoxyphenyl)methyl]-1,2-thiazole-3,5-dicarboxamide
CID 53331405
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] pyridine-2-carboxylate
CID 7477368
2-(2-hydroxyphenyl)-N-[(4-methoxyphenyl)methyl]acetamide
CID 2544461
N-benzyl-2-(4-methoxyphenyl)acetamide
CID 795936
2-(2,6-diethylanilino)-N-[(4-methoxyphenyl)methyl]pyrimidine-4-carboxamide
CID 109306487
1-[(4-methoxyphenyl)methyl]-3-[(2-methoxy-3-pyridinyl)methyl]urea
CID 53184866
2-[(4-methoxyphenyl)methylcarbamoyl]pyridine-3-carboxylic acid
CID 19154817
N-benzyl-4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxamide
CID 9138512

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-4-(2-methylpropanoylamino)-3-pyridin-2-yl-1,2-thiazole-5-carboxamide?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-4-(2-methylpropanoylamino)-3-pyridin-2-yl-1,2-thiazole-5-carboxamide (CID 53141321) is N-[(4-methoxyphenyl)methyl]-4-(2-methylpropanoylamino)-3-pyridin-2-yl-1,2-thiazole-5-carboxamide.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-4-(2-methylpropanoylamino)-3-pyridin-2-yl-1,2-thiazole-5-carboxamide?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-4-(2-methylpropanoylamino)-3-pyridin-2-yl-1,2-thiazole-5-carboxamide is COc1ccc(CNC(=O)c2snc(-c3ccccn3)c2NC(=O)C(C)C)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-4-(2-methylpropanoylamino)-3-pyridin-2-yl-1,2-thiazole-5-carboxamide?
The InChIKey is PTEMFVGRXJRSSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S/c1-13(2)20(26)24-18-17(16-6-4-5-11-22-16)25-29-19(18)21(27)23-12-14-7-9-15(28-3)10-8-14/h4-11,13H,12H2,1-3H3,(H,23,27)(H,24,26).
What are the key properties of N-[(4-methoxyphenyl)methyl]-4-(2-methylpropanoylamino)-3-pyridin-2-yl-1,2-thiazole-5-carboxamide?
N-[(4-methoxyphenyl)methyl]-4-(2-methylpropanoylamino)-3-pyridin-2-yl-1,2-thiazole-5-carboxamide has a molecular weight of 410.50 g/mol, XLogP of 3.74, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-4-(2-methylpropanoylamino)-3-pyridin-2-yl-1,2-thiazole-5-carboxamide is sourced from PubChem (CID 53141321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).