N-tert-butyl-5-[1-(2-chloro-3-pyridinyl)-5-methyltriazol-4-yl]-N-methyl-2,3,4,7-tetrahydroazepine-1-carboxamide

C20H27ClN6O — CID 143163466

IUPACN-tert-butyl-5-[1-(2-chloro-3-pyridinyl)-5-methyltriazol-4-yl]-N-methyl-2,3,4,7-tetrahydroazepine-1-carboxamide
SMILESCc1c(C2=CCN(C(=O)N(C)C(C)(C)C)CCC2)nnn1-c1cccnc1Cl
InChIInChI=1S/C20H27ClN6O/c1-14-17(23-24-27(14)16-9-6-11-22-18(16)21)15-8-7-12-26(13-10-15)19(28)25(5)20(2,3)4/h6,9-11H,7-8,12-13H2,1-5H3
InChIKeyCJLJOLYPWFCRLE-UHFFFAOYSA-N
MW402.93 g/mol
LogP3.95
Rot. Bonds2

About N-tert-butyl-5-[1-(2-chloro-3-pyridinyl)-5-methyltriazol-4-yl]-N-methyl-2,3,4,7-tetrahydroazepine-1-carboxamide

N-tert-butyl-5-[1-(2-chloro-3-pyridinyl)-5-methyltriazol-4-yl]-N-methyl-2,3,4,7-tetrahydroazepine-1-carboxamide (PubChem CID 143163466) has the molecular formula C20H27ClN6O and a molecular weight of 402.93 g/mol. Its IUPAC name is N-tert-butyl-5-[1-(2-chloro-3-pyridinyl)-5-methyltriazol-4-yl]-N-methyl-2,3,4,7-tetrahydroazepine-1-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-5-[1-(2-chloro-3-pyridinyl)-5-methyltriazol-4-yl]-N-methyl-2,3,4,7-tetrahydroazepine-1-carboxamide
PubChem CID143163466
Molecular FormulaC20H27ClN6O
Molecular Weight402.93 g/mol
Exact Mass402.19
IUPAC NameN-tert-butyl-5-[1-(2-chloro-3-pyridinyl)-5-methyltriazol-4-yl]-N-methyl-2,3,4,7-tetrahydroazepine-1-carboxamide
SMILESCc1c(C2=CCN(C(=O)N(C)C(C)(C)C)CCC2)nnn1-c1cccnc1Cl
InChIInChI=1S/C20H27ClN6O/c1-14-17(23-24-27(14)16-9-6-11-22-18(16)21)15-8-7-12-26(13-10-15)19(28)25(5)20(2,3)4/h6,9-11H,7-8,12-13H2,1-5H3
InChIKeyCJLJOLYPWFCRLE-UHFFFAOYSA-N
XLogP3.95
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.93
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze N-tert-butyl-5-[1-(2-chloro-3-pyridinyl)-5-methyltriazol-4-yl]-N-methyl-2,3,4,7-tetrahydroazepine-1-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-tert-butyl-5-[1-(2-chloro-3-pyridinyl)-5-methyltriazol-4-yl]-N-methyl-2,3,4,7-tetrahydroazepine-1-carboxamide?
The IUPAC name of N-tert-butyl-5-[1-(2-chloro-3-pyridinyl)-5-methyltriazol-4-yl]-N-methyl-2,3,4,7-tetrahydroazepine-1-carboxamide (CID 143163466) is N-tert-butyl-5-[1-(2-chloro-3-pyridinyl)-5-methyltriazol-4-yl]-N-methyl-2,3,4,7-tetrahydroazepine-1-carboxamide.
What is the SMILES notation for N-tert-butyl-5-[1-(2-chloro-3-pyridinyl)-5-methyltriazol-4-yl]-N-methyl-2,3,4,7-tetrahydroazepine-1-carboxamide?
The canonical SMILES for N-tert-butyl-5-[1-(2-chloro-3-pyridinyl)-5-methyltriazol-4-yl]-N-methyl-2,3,4,7-tetrahydroazepine-1-carboxamide is Cc1c(C2=CCN(C(=O)N(C)C(C)(C)C)CCC2)nnn1-c1cccnc1Cl.
What is the InChIKey of N-tert-butyl-5-[1-(2-chloro-3-pyridinyl)-5-methyltriazol-4-yl]-N-methyl-2,3,4,7-tetrahydroazepine-1-carboxamide?
The InChIKey is CJLJOLYPWFCRLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN6O/c1-14-17(23-24-27(14)16-9-6-11-22-18(16)21)15-8-7-12-26(13-10-15)19(28)25(5)20(2,3)4/h6,9-11H,7-8,12-13H2,1-5H3.
What are the key properties of N-tert-butyl-5-[1-(2-chloro-3-pyridinyl)-5-methyltriazol-4-yl]-N-methyl-2,3,4,7-tetrahydroazepine-1-carboxamide?
N-tert-butyl-5-[1-(2-chloro-3-pyridinyl)-5-methyltriazol-4-yl]-N-methyl-2,3,4,7-tetrahydroazepine-1-carboxamide has a molecular weight of 402.93 g/mol, XLogP of 3.95, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-5-[1-(2-chloro-3-pyridinyl)-5-methyltriazol-4-yl]-N-methyl-2,3,4,7-tetrahydroazepine-1-carboxamide is sourced from PubChem (CID 143163466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).