N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide

C19H17N7O2S — CID 56523982

IUPACN-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide
SMILESCOc1ccc(-c2n[nH]c(CNC(=O)c3sc(-c4ncccn4)nc3C)n2)cc1
InChIInChI=1S/C19H17N7O2S/c1-11-15(29-19(23-11)17-20-8-3-9-21-17)18(27)22-10-14-24-16(26-25-14)12-4-6-13(28-2)7-5-12/h3-9H,10H2,1-2H3,(H,22,27)(H,24,25,26)
InChIKeyKGPCRKNOGDAKGS-UHFFFAOYSA-N
MW407.46 g/mol
LogP2.63
Rot. Bonds6

About N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide

N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide (PubChem CID 56523982) has the molecular formula C19H17N7O2S and a molecular weight of 407.46 g/mol. Its IUPAC name is N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide
PubChem CID56523982
Molecular FormulaC19H17N7O2S
Molecular Weight407.46 g/mol
Exact Mass407.12
IUPAC NameN-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide
SMILESCOc1ccc(-c2n[nH]c(CNC(=O)c3sc(-c4ncccn4)nc3C)n2)cc1
InChIInChI=1S/C19H17N7O2S/c1-11-15(29-19(23-11)17-20-8-3-9-21-17)18(27)22-10-14-24-16(26-25-14)12-4-6-13(28-2)7-5-12/h3-9H,10H2,1-2H3,(H,22,27)(H,24,25,26)
InChIKeyKGPCRKNOGDAKGS-UHFFFAOYSA-N
XLogP2.63
TPSA118.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.46
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxamide
CID 56524507
N-[(2-methoxy-4-pyridinyl)methyl]-4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide
CID 51088106
4-iodo-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide
CID 56524317
2-(4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 9400718
2-(2-methoxyanilino)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]pyridine-3-carboxamide
CID 56524162
2-(3-chlorophenyl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-1,3-thiazole-4-carboxamide
CID 56523815
3-methoxy-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-[2-(methylamino)-2-oxoethoxy]benzamide
CID 56523615
N-[(5-chlorothiophen-2-yl)methyl]-4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide
CID 55873365
4-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide
CID 51089635
3-bromo-2-hydroxy-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-5-methylbenzamide
CID 56527807
N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3,4-dipropoxybenzamide
CID 56524628
2-(2,4-dimethylphenyl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-1,3-thiazole-4-carboxamide
CID 56523972

Frequently Asked Questions

What is the IUPAC name of N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide (CID 56523982) is N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide is COc1ccc(-c2n[nH]c(CNC(=O)c3sc(-c4ncccn4)nc3C)n2)cc1.
What is the InChIKey of N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide?
The InChIKey is KGPCRKNOGDAKGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N7O2S/c1-11-15(29-19(23-11)17-20-8-3-9-21-17)18(27)22-10-14-24-16(26-25-14)12-4-6-13(28-2)7-5-12/h3-9H,10H2,1-2H3,(H,22,27)(H,24,25,26).
What are the key properties of N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide?
N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide has a molecular weight of 407.46 g/mol, XLogP of 2.63, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 56523982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).