N-[1-[7-(2-ethylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]oxane-4-carboxamide

C20H35N5O2 — CID 45206065

IUPACN-[1-[7-(2-ethylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]oxane-4-carboxamide
SMILESCCC(CC)CN1CCc2nnc(C(C)NC(=O)C3CCOCC3)n2CC1
InChIInChI=1S/C20H35N5O2/c1-4-16(5-2)14-24-9-6-18-22-23-19(25(18)11-10-24)15(3)21-20(26)17-7-12-27-13-8-17/h15-17H,4-14H2,1-3H3,(H,21,26)
InChIKeyWUKGHTMBSPYVLF-UHFFFAOYSA-N
MW377.53 g/mol
LogP2.18
Rot. Bonds7

About N-[1-[7-(2-ethylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]oxane-4-carboxamide

N-[1-[7-(2-ethylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]oxane-4-carboxamide (PubChem CID 45206065) has the molecular formula C20H35N5O2 and a molecular weight of 377.53 g/mol. Its IUPAC name is N-[1-[7-(2-ethylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]oxane-4-carboxamide.

Molecular Properties

Compound NameN-[1-[7-(2-ethylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]oxane-4-carboxamide
PubChem CID45206065
Molecular FormulaC20H35N5O2
Molecular Weight377.53 g/mol
Exact Mass377.28
IUPAC NameN-[1-[7-(2-ethylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]oxane-4-carboxamide
SMILESCCC(CC)CN1CCc2nnc(C(C)NC(=O)C3CCOCC3)n2CC1
InChIInChI=1S/C20H35N5O2/c1-4-16(5-2)14-24-9-6-18-22-23-19(25(18)11-10-24)15(3)21-20(26)17-7-12-27-13-8-17/h15-17H,4-14H2,1-3H3,(H,21,26)
InChIKeyWUKGHTMBSPYVLF-UHFFFAOYSA-N
XLogP2.18
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.53
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[1-[7-(2-ethylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]oxane-4-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-[1-[7-(2-ethylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]oxane-4-carboxamide?
The IUPAC name of N-[1-[7-(2-ethylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]oxane-4-carboxamide (CID 45206065) is N-[1-[7-(2-ethylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]oxane-4-carboxamide.
What is the SMILES notation for N-[1-[7-(2-ethylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]oxane-4-carboxamide?
The canonical SMILES for N-[1-[7-(2-ethylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]oxane-4-carboxamide is CCC(CC)CN1CCc2nnc(C(C)NC(=O)C3CCOCC3)n2CC1.
What is the InChIKey of N-[1-[7-(2-ethylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]oxane-4-carboxamide?
The InChIKey is WUKGHTMBSPYVLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N5O2/c1-4-16(5-2)14-24-9-6-18-22-23-19(25(18)11-10-24)15(3)21-20(26)17-7-12-27-13-8-17/h15-17H,4-14H2,1-3H3,(H,21,26).
What are the key properties of N-[1-[7-(2-ethylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]oxane-4-carboxamide?
N-[1-[7-(2-ethylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]oxane-4-carboxamide has a molecular weight of 377.53 g/mol, XLogP of 2.18, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[7-(2-ethylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]oxane-4-carboxamide is sourced from PubChem (CID 45206065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).