N-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

C18H25N7O2 — CID 122254346

IUPACN-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
SMILESCN(C)c1nc(CNC(=O)c2noc3c2CCCC3)nc(N2CCCC2)n1
InChIInChI=1S/C18H25N7O2/c1-24(2)17-20-14(21-18(22-17)25-9-5-6-10-25)11-19-16(26)15-12-7-3-4-8-13(12)27-23-15/h3-11H2,1-2H3,(H,19,26)
InChIKeyWXBAAJSMLVWQPO-UHFFFAOYSA-N
MW371.45 g/mol
LogP1.33
Rot. Bonds5

About N-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

N-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide (PubChem CID 122254346) has the molecular formula C18H25N7O2 and a molecular weight of 371.45 g/mol. Its IUPAC name is N-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide.

Molecular Properties

Compound NameN-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
PubChem CID122254346
Molecular FormulaC18H25N7O2
Molecular Weight371.45 g/mol
Exact Mass371.21
IUPAC NameN-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
SMILESCN(C)c1nc(CNC(=O)c2noc3c2CCCC3)nc(N2CCCC2)n1
InChIInChI=1S/C18H25N7O2/c1-24(2)17-20-14(21-18(22-17)25-9-5-6-10-25)11-19-16(26)15-12-7-3-4-8-13(12)27-23-15/h3-11H2,1-2H3,(H,19,26)
InChIKeyWXBAAJSMLVWQPO-UHFFFAOYSA-N
XLogP1.33
TPSA100.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.45
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The IUPAC name of N-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide (CID 122254346) is N-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide.
What is the SMILES notation for N-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The canonical SMILES for N-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide is CN(C)c1nc(CNC(=O)c2noc3c2CCCC3)nc(N2CCCC2)n1.
What is the InChIKey of N-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The InChIKey is WXBAAJSMLVWQPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N7O2/c1-24(2)17-20-14(21-18(22-17)25-9-5-6-10-25)11-19-16(26)15-12-7-3-4-8-13(12)27-23-15/h3-11H2,1-2H3,(H,19,26).
What are the key properties of N-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
N-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide has a molecular weight of 371.45 g/mol, XLogP of 1.33, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide is sourced from PubChem (CID 122254346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).