3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]-N-(1,3-thiazol-5-ylmethyl)benzamide

C19H18N8OS — CID 166579215

IUPAC3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]-N-(1,3-thiazol-5-ylmethyl)benzamide
SMILESCn1c(CNc2cccc(C(=O)NCc3cncs3)c2)nnc1-c1ccncn1
InChIInChI=1S/C19H18N8OS/c1-27-17(25-26-18(27)16-5-6-20-11-24-16)10-22-14-4-2-3-13(7-14)19(28)23-9-15-8-21-12-29-15/h2-8,11-12,22H,9-10H2,1H3,(H,23,28)
InChIKeyQVADQOWQDNVEML-UHFFFAOYSA-N
MW406.48 g/mol
LogP2.27
Rot. Bonds7

About 3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]-N-(1,3-thiazol-5-ylmethyl)benzamide

3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]-N-(1,3-thiazol-5-ylmethyl)benzamide (PubChem CID 166579215) has the molecular formula C19H18N8OS and a molecular weight of 406.48 g/mol. Its IUPAC name is 3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]-N-(1,3-thiazol-5-ylmethyl)benzamide.

Molecular Properties

Compound Name3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]-N-(1,3-thiazol-5-ylmethyl)benzamide
PubChem CID166579215
Molecular FormulaC19H18N8OS
Molecular Weight406.48 g/mol
Exact Mass406.13
IUPAC Name3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]-N-(1,3-thiazol-5-ylmethyl)benzamide
SMILESCn1c(CNc2cccc(C(=O)NCc3cncs3)c2)nnc1-c1ccncn1
InChIInChI=1S/C19H18N8OS/c1-27-17(25-26-18(27)16-5-6-20-11-24-16)10-22-14-4-2-3-13(7-14)19(28)23-9-15-8-21-12-29-15/h2-8,11-12,22H,9-10H2,1H3,(H,23,28)
InChIKeyQVADQOWQDNVEML-UHFFFAOYSA-N
XLogP2.27
TPSA110.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]-N-(1,3-thiazol-5-ylmethyl)benzamide?
The IUPAC name of 3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]-N-(1,3-thiazol-5-ylmethyl)benzamide (CID 166579215) is 3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]-N-(1,3-thiazol-5-ylmethyl)benzamide.
What is the SMILES notation for 3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]-N-(1,3-thiazol-5-ylmethyl)benzamide?
The canonical SMILES for 3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]-N-(1,3-thiazol-5-ylmethyl)benzamide is Cn1c(CNc2cccc(C(=O)NCc3cncs3)c2)nnc1-c1ccncn1.
What is the InChIKey of 3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]-N-(1,3-thiazol-5-ylmethyl)benzamide?
The InChIKey is QVADQOWQDNVEML-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N8OS/c1-27-17(25-26-18(27)16-5-6-20-11-24-16)10-22-14-4-2-3-13(7-14)19(28)23-9-15-8-21-12-29-15/h2-8,11-12,22H,9-10H2,1H3,(H,23,28).
What are the key properties of 3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]-N-(1,3-thiazol-5-ylmethyl)benzamide?
3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]-N-(1,3-thiazol-5-ylmethyl)benzamide has a molecular weight of 406.48 g/mol, XLogP of 2.27, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]-N-(1,3-thiazol-5-ylmethyl)benzamide is sourced from PubChem (CID 166579215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).