N-[1-[[6-carbamoyl-5-(methylamino)-1,2,4-triazin-3-yl]-methylamino]propan-2-yl]-1,3-benzoxazole-2-carboxamide

C17H20N8O3 — CID 123164416

IUPACN-[1-[[6-carbamoyl-5-(methylamino)-1,2,4-triazin-3-yl]-methylamino]propan-2-yl]-1,3-benzoxazole-2-carboxamide
SMILESCNc1nc(N(C)CC(C)NC(=O)c2nc3ccccc3o2)nnc1C(N)=O
InChIInChI=1S/C17H20N8O3/c1-9(20-15(27)16-21-10-6-4-5-7-11(10)28-16)8-25(3)17-22-14(19-2)12(13(18)26)23-24-17/h4-7,9H,8H2,1-3H3,(H2,18,26)(H,20,27)(H,19,22,24)
InChIKeyAYECDYAVIXRHGG-UHFFFAOYSA-N
MW384.40 g/mol
LogP0.41
Rot. Bonds7

About N-[1-[[6-carbamoyl-5-(methylamino)-1,2,4-triazin-3-yl]-methylamino]propan-2-yl]-1,3-benzoxazole-2-carboxamide

N-[1-[[6-carbamoyl-5-(methylamino)-1,2,4-triazin-3-yl]-methylamino]propan-2-yl]-1,3-benzoxazole-2-carboxamide (PubChem CID 123164416) has the molecular formula C17H20N8O3 and a molecular weight of 384.40 g/mol. Its IUPAC name is N-[1-[[6-carbamoyl-5-(methylamino)-1,2,4-triazin-3-yl]-methylamino]propan-2-yl]-1,3-benzoxazole-2-carboxamide.

Molecular Properties

Compound NameN-[1-[[6-carbamoyl-5-(methylamino)-1,2,4-triazin-3-yl]-methylamino]propan-2-yl]-1,3-benzoxazole-2-carboxamide
PubChem CID123164416
Molecular FormulaC17H20N8O3
Molecular Weight384.40 g/mol
Exact Mass384.17
IUPAC NameN-[1-[[6-carbamoyl-5-(methylamino)-1,2,4-triazin-3-yl]-methylamino]propan-2-yl]-1,3-benzoxazole-2-carboxamide
SMILESCNc1nc(N(C)CC(C)NC(=O)c2nc3ccccc3o2)nnc1C(N)=O
InChIInChI=1S/C17H20N8O3/c1-9(20-15(27)16-21-10-6-4-5-7-11(10)28-16)8-25(3)17-22-14(19-2)12(13(18)26)23-24-17/h4-7,9H,8H2,1-3H3,(H2,18,26)(H,20,27)(H,19,22,24)
InChIKeyAYECDYAVIXRHGG-UHFFFAOYSA-N
XLogP0.41
TPSA152.16 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.40
LogP ≤ 50.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[1-[[6-carbamoyl-5-(methylamino)-1,2,4-triazin-3-yl]-methylamino]propan-2-yl]-1,3-benzoxazole-2-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

N-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutyl]-1,3-benzoxazole-2-carboxamide
CID 69484464
N-(2,2-dimethoxyethyl)-1,3-benzoxazole-2-carboxamide
CID 15441221
1-nitroethyl 1,3-benzoxazole-2-carboxylate
CID 169101899
2-amino-1-(1,3-benzoxazol-2-yl)pentan-1-one
CID 70077251
N-(4,6-diaminopyrimidin-5-yl)-1,3-benzoxazole-2-carboxamide
CID 138740832
N-(diaminomethylidene)-1,3-benzoxazole-2-carboxamide
CID 155671130
N-[1-(dimethylamino)propan-2-yl]-4-(methylamino)quinoline-2-carboxamide
CID 82940781
N-[1-(1,3-benzoxazol-2-yl)ethyl]-2,2-dimethylbutanamide
CID 110278975
(Z)-3-(1,3-benzoxazol-2-yl)-5-sulfanylhex-3-en-2-one
CID 89207810
N-[1-(1,3-benzoxazol-2-yl)ethyl]-1-propylpyrazole-3-carboxamide
CID 110278744
3-[1,3-benzoxazol-2-yl(ethyl)amino]-N'-hydroxy-2-methylpropanimidamide
CID 54987730
N-[(2R)-1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]-3-[carbamoyl(dimethyl)silyl]propanamide
CID 173172747

Frequently Asked Questions

What is the IUPAC name of N-[1-[[6-carbamoyl-5-(methylamino)-1,2,4-triazin-3-yl]-methylamino]propan-2-yl]-1,3-benzoxazole-2-carboxamide?
The IUPAC name of N-[1-[[6-carbamoyl-5-(methylamino)-1,2,4-triazin-3-yl]-methylamino]propan-2-yl]-1,3-benzoxazole-2-carboxamide (CID 123164416) is N-[1-[[6-carbamoyl-5-(methylamino)-1,2,4-triazin-3-yl]-methylamino]propan-2-yl]-1,3-benzoxazole-2-carboxamide.
What is the SMILES notation for N-[1-[[6-carbamoyl-5-(methylamino)-1,2,4-triazin-3-yl]-methylamino]propan-2-yl]-1,3-benzoxazole-2-carboxamide?
The canonical SMILES for N-[1-[[6-carbamoyl-5-(methylamino)-1,2,4-triazin-3-yl]-methylamino]propan-2-yl]-1,3-benzoxazole-2-carboxamide is CNc1nc(N(C)CC(C)NC(=O)c2nc3ccccc3o2)nnc1C(N)=O.
What is the InChIKey of N-[1-[[6-carbamoyl-5-(methylamino)-1,2,4-triazin-3-yl]-methylamino]propan-2-yl]-1,3-benzoxazole-2-carboxamide?
The InChIKey is AYECDYAVIXRHGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N8O3/c1-9(20-15(27)16-21-10-6-4-5-7-11(10)28-16)8-25(3)17-22-14(19-2)12(13(18)26)23-24-17/h4-7,9H,8H2,1-3H3,(H2,18,26)(H,20,27)(H,19,22,24).
What are the key properties of N-[1-[[6-carbamoyl-5-(methylamino)-1,2,4-triazin-3-yl]-methylamino]propan-2-yl]-1,3-benzoxazole-2-carboxamide?
N-[1-[[6-carbamoyl-5-(methylamino)-1,2,4-triazin-3-yl]-methylamino]propan-2-yl]-1,3-benzoxazole-2-carboxamide has a molecular weight of 384.40 g/mol, XLogP of 0.41, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[6-carbamoyl-5-(methylamino)-1,2,4-triazin-3-yl]-methylamino]propan-2-yl]-1,3-benzoxazole-2-carboxamide is sourced from PubChem (CID 123164416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).