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

C22H38N6O — CID 45165811

IUPACN-[1-[7-(cyclohexylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-1-methylpiperidine-4-carboxamide
SMILESCC(NC(=O)C1CCN(C)CC1)c1nnc2n1CCN(CC1CCCCC1)CC2
InChIInChI=1S/C22H38N6O/c1-17(23-22(29)19-8-11-26(2)12-9-19)21-25-24-20-10-13-27(14-15-28(20)21)16-18-6-4-3-5-7-18/h17-19H,3-16H2,1-2H3,(H,23,29)
InChIKeyKWZGLQWSZKQEEH-UHFFFAOYSA-N
MW402.59 g/mol
LogP2.24
Rot. Bonds5

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

N-[1-[7-(cyclohexylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-1-methylpiperidine-4-carboxamide (PubChem CID 45165811) has the molecular formula C22H38N6O and a molecular weight of 402.59 g/mol. Its IUPAC name is N-[1-[7-(cyclohexylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-1-methylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[1-[7-(cyclohexylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-1-methylpiperidine-4-carboxamide
PubChem CID45165811
Molecular FormulaC22H38N6O
Molecular Weight402.59 g/mol
Exact Mass402.31
IUPAC NameN-[1-[7-(cyclohexylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-1-methylpiperidine-4-carboxamide
SMILESCC(NC(=O)C1CCN(C)CC1)c1nnc2n1CCN(CC1CCCCC1)CC2
InChIInChI=1S/C22H38N6O/c1-17(23-22(29)19-8-11-26(2)12-9-19)21-25-24-20-10-13-27(14-15-28(20)21)16-18-6-4-3-5-7-18/h17-19H,3-16H2,1-2H3,(H,23,29)
InChIKeyKWZGLQWSZKQEEH-UHFFFAOYSA-N
XLogP2.24
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.59
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[1-[7-(cyclohexylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-1-methylpiperidine-4-carboxamide with MolForge

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Related Compounds

N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]cyclohexanecarboxamide
CID 24246369
(4-butylcyclohexyl)-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
CID 42947528
4-methyl-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]pentanamide
CID 71897664
1-cyclohexyl-N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-4-piperidinecarboxamide
CID 72888150
2-(Azepan-1-yl)-1-(3-piperidin-3-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethanone
CID 110260214
1-[3-[1-(Cyclohexylmethyl)pyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone
CID 110262996
1-[3-[1-(Cyclohexylmethyl)piperidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone
CID 110263077
N-[3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide
CID 56702284
4-[(3-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)carbonyl]piperidin-4-amine
CID 70747482
N-[(1S)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]cyclopentanecarboxamide
CID 36439482
6-oxo-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]piperidine-3-carboxamide
CID 53521607
5-oxo-1-propan-2-yl-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]pyrrolidine-3-carboxamide
CID 71897323

Frequently Asked Questions

What is the IUPAC name of N-[1-[7-(cyclohexylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-1-methylpiperidine-4-carboxamide?
The IUPAC name of N-[1-[7-(cyclohexylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-1-methylpiperidine-4-carboxamide (CID 45165811) is N-[1-[7-(cyclohexylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-1-methylpiperidine-4-carboxamide.
What is the SMILES notation for N-[1-[7-(cyclohexylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-1-methylpiperidine-4-carboxamide?
The canonical SMILES for N-[1-[7-(cyclohexylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-1-methylpiperidine-4-carboxamide is CC(NC(=O)C1CCN(C)CC1)c1nnc2n1CCN(CC1CCCCC1)CC2.
What is the InChIKey of N-[1-[7-(cyclohexylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-1-methylpiperidine-4-carboxamide?
The InChIKey is KWZGLQWSZKQEEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N6O/c1-17(23-22(29)19-8-11-26(2)12-9-19)21-25-24-20-10-13-27(14-15-28(20)21)16-18-6-4-3-5-7-18/h17-19H,3-16H2,1-2H3,(H,23,29).
What are the key properties of N-[1-[7-(cyclohexylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-1-methylpiperidine-4-carboxamide?
N-[1-[7-(cyclohexylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-1-methylpiperidine-4-carboxamide has a molecular weight of 402.59 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[7-(cyclohexylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-1-methylpiperidine-4-carboxamide is sourced from PubChem (CID 45165811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).