2-[[7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)-1,3-thiazole-4-carboxamide

C26H29N7OS — CID 59837707

IUPAC2-[[7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)-1,3-thiazole-4-carboxamide
SMILESCc1cccc(C)c1-c1cc(C)c2nc(Nc3nc(C(=O)NCCN4CCCC4)cs3)nnc2c1
InChIInChI=1S/C26H29N7OS/c1-16-7-6-8-17(2)22(16)19-13-18(3)23-20(14-19)31-32-25(29-23)30-26-28-21(15-35-26)24(34)27-9-12-33-10-4-5-11-33/h6-8,13-15H,4-5,9-12H2,1-3H3,(H,27,34)(H,28,29,30,32)
InChIKeyBOQLSYBMPFBUNE-UHFFFAOYSA-N
MW487.63 g/mol
LogP4.64
Rot. Bonds7

About 2-[[7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)-1,3-thiazole-4-carboxamide

2-[[7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)-1,3-thiazole-4-carboxamide (PubChem CID 59837707) has the molecular formula C26H29N7OS and a molecular weight of 487.63 g/mol. Its IUPAC name is 2-[[7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[[7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)-1,3-thiazole-4-carboxamide
PubChem CID59837707
Molecular FormulaC26H29N7OS
Molecular Weight487.63 g/mol
Exact Mass487.22
IUPAC Name2-[[7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)-1,3-thiazole-4-carboxamide
SMILESCc1cccc(C)c1-c1cc(C)c2nc(Nc3nc(C(=O)NCCN4CCCC4)cs3)nnc2c1
InChIInChI=1S/C26H29N7OS/c1-16-7-6-8-17(2)22(16)19-13-18(3)23-20(14-19)31-32-25(29-23)30-26-28-21(15-35-26)24(34)27-9-12-33-10-4-5-11-33/h6-8,13-15H,4-5,9-12H2,1-3H3,(H,27,34)(H,28,29,30,32)
InChIKeyBOQLSYBMPFBUNE-UHFFFAOYSA-N
XLogP4.64
TPSA95.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.63
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[[7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)-1,3-thiazole-4-carboxamide (CID 59837707) is 2-[[7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[[7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[[7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)-1,3-thiazole-4-carboxamide is Cc1cccc(C)c1-c1cc(C)c2nc(Nc3nc(C(=O)NCCN4CCCC4)cs3)nnc2c1.
What is the InChIKey of 2-[[7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)-1,3-thiazole-4-carboxamide?
The InChIKey is BOQLSYBMPFBUNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7OS/c1-16-7-6-8-17(2)22(16)19-13-18(3)23-20(14-19)31-32-25(29-23)30-26-28-21(15-35-26)24(34)27-9-12-33-10-4-5-11-33/h6-8,13-15H,4-5,9-12H2,1-3H3,(H,27,34)(H,28,29,30,32).
What are the key properties of 2-[[7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)-1,3-thiazole-4-carboxamide?
2-[[7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)-1,3-thiazole-4-carboxamide has a molecular weight of 487.63 g/mol, XLogP of 4.64, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 59837707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).