N-[6-(4-chloroanilino)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-8-yl]-1-methylpiperidine-4-carboxamide

C25H29ClN6O — CID 149201098

IUPACN-[6-(4-chloroanilino)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-8-yl]-1-methylpiperidine-4-carboxamide
SMILESCc1nnc2n1-c1ccc(NC(=O)C3CCN(C)CC3)cc1C(Nc1ccc(Cl)cc1)CC2
InChIInChI=1S/C25H29ClN6O/c1-16-29-30-24-10-8-22(27-19-5-3-18(26)4-6-19)21-15-20(7-9-23(21)32(16)24)28-25(33)17-11-13-31(2)14-12-17/h3-7,9,15,17,22,27H,8,10-14H2,1-2H3,(H,28,33)
InChIKeyXESALRIQHGZGJX-UHFFFAOYSA-N
MW465.00 g/mol
LogP4.61
Rot. Bonds4

About N-[6-(4-chloroanilino)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-8-yl]-1-methylpiperidine-4-carboxamide

N-[6-(4-chloroanilino)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-8-yl]-1-methylpiperidine-4-carboxamide (PubChem CID 149201098) has the molecular formula C25H29ClN6O and a molecular weight of 465.00 g/mol. Its IUPAC name is N-[6-(4-chloroanilino)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-8-yl]-1-methylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[6-(4-chloroanilino)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-8-yl]-1-methylpiperidine-4-carboxamide
PubChem CID149201098
Molecular FormulaC25H29ClN6O
Molecular Weight465.00 g/mol
Exact Mass464.21
IUPAC NameN-[6-(4-chloroanilino)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-8-yl]-1-methylpiperidine-4-carboxamide
SMILESCc1nnc2n1-c1ccc(NC(=O)C3CCN(C)CC3)cc1C(Nc1ccc(Cl)cc1)CC2
InChIInChI=1S/C25H29ClN6O/c1-16-29-30-24-10-8-22(27-19-5-3-18(26)4-6-19)21-15-20(7-9-23(21)32(16)24)28-25(33)17-11-13-31(2)14-12-17/h3-7,9,15,17,22,27H,8,10-14H2,1-2H3,(H,28,33)
InChIKeyXESALRIQHGZGJX-UHFFFAOYSA-N
XLogP4.61
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.00
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[6-(4-chloroanilino)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-8-yl]-1-methylpiperidine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[6-(4-chloroanilino)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-8-yl]-1-methylpiperidine-4-carboxamide?
The IUPAC name of N-[6-(4-chloroanilino)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-8-yl]-1-methylpiperidine-4-carboxamide (CID 149201098) is N-[6-(4-chloroanilino)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-8-yl]-1-methylpiperidine-4-carboxamide.
What is the SMILES notation for N-[6-(4-chloroanilino)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-8-yl]-1-methylpiperidine-4-carboxamide?
The canonical SMILES for N-[6-(4-chloroanilino)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-8-yl]-1-methylpiperidine-4-carboxamide is Cc1nnc2n1-c1ccc(NC(=O)C3CCN(C)CC3)cc1C(Nc1ccc(Cl)cc1)CC2.
What is the InChIKey of N-[6-(4-chloroanilino)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-8-yl]-1-methylpiperidine-4-carboxamide?
The InChIKey is XESALRIQHGZGJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN6O/c1-16-29-30-24-10-8-22(27-19-5-3-18(26)4-6-19)21-15-20(7-9-23(21)32(16)24)28-25(33)17-11-13-31(2)14-12-17/h3-7,9,15,17,22,27H,8,10-14H2,1-2H3,(H,28,33).
What are the key properties of N-[6-(4-chloroanilino)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-8-yl]-1-methylpiperidine-4-carboxamide?
N-[6-(4-chloroanilino)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-8-yl]-1-methylpiperidine-4-carboxamide has a molecular weight of 465.00 g/mol, XLogP of 4.61, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(4-chloroanilino)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-8-yl]-1-methylpiperidine-4-carboxamide is sourced from PubChem (CID 149201098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).