N-(3-methylpyridazin-4-yl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carboxamide

C18H25N7O — CID 127931159

IUPACN-(3-methylpyridazin-4-yl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carboxamide
SMILESCc1nnccc1NC(=O)N1CCCC(c2nnc3n2CCCCC3)C1
InChIInChI=1S/C18H25N7O/c1-13-15(8-9-19-21-13)20-18(26)24-10-5-6-14(12-24)17-23-22-16-7-3-2-4-11-25(16)17/h8-9,14H,2-7,10-12H2,1H3,(H,19,20,26)
InChIKeyXQDRRCLEKGFIPD-UHFFFAOYSA-N
MW355.45 g/mol
LogP2.51
Rot. Bonds2

About N-(3-methylpyridazin-4-yl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carboxamide

N-(3-methylpyridazin-4-yl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carboxamide (PubChem CID 127931159) has the molecular formula C18H25N7O and a molecular weight of 355.45 g/mol. Its IUPAC name is N-(3-methylpyridazin-4-yl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carboxamide.

Molecular Properties

Compound NameN-(3-methylpyridazin-4-yl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carboxamide
PubChem CID127931159
Molecular FormulaC18H25N7O
Molecular Weight355.45 g/mol
Exact Mass355.21
IUPAC NameN-(3-methylpyridazin-4-yl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carboxamide
SMILESCc1nnccc1NC(=O)N1CCCC(c2nnc3n2CCCCC3)C1
InChIInChI=1S/C18H25N7O/c1-13-15(8-9-19-21-13)20-18(26)24-10-5-6-14(12-24)17-23-22-16-7-3-2-4-11-25(16)17/h8-9,14H,2-7,10-12H2,1H3,(H,19,20,26)
InChIKeyXQDRRCLEKGFIPD-UHFFFAOYSA-N
XLogP2.51
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.45
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(3-methylpyridazin-4-yl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carboxamide with MolForge

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Related Compounds

(3R)-N-(5-bromo-2-methylphenyl)-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidine-1-carboxamide
CID 97253612
2-(4-methylphenyl)-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone
CID 75870725
2-methyl-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-1-one
CID 42947532
phenyl-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
CID 74659521
N-(2-benzylphenyl)-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidine-1-carboxamide
CID 154859060
(3R)-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-(1,3-thiazol-2-yl)piperidine-1-carboxamide
CID 97219637
(4-methoxyphenyl)-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
CID 74614299
2-methyl-2-phenyl-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-1-one
CID 42947527
[(3S)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]-thiophen-3-ylmethanone
CID 31403281
(2-anilinophenyl)-[(3R)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
CID 25332419
(4-phenylphenyl)-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
CID 16613326
(2-fluorophenyl)-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
CID 75870704

Frequently Asked Questions

What is the IUPAC name of N-(3-methylpyridazin-4-yl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carboxamide?
The IUPAC name of N-(3-methylpyridazin-4-yl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carboxamide (CID 127931159) is N-(3-methylpyridazin-4-yl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carboxamide.
What is the SMILES notation for N-(3-methylpyridazin-4-yl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carboxamide?
The canonical SMILES for N-(3-methylpyridazin-4-yl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carboxamide is Cc1nnccc1NC(=O)N1CCCC(c2nnc3n2CCCCC3)C1.
What is the InChIKey of N-(3-methylpyridazin-4-yl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carboxamide?
The InChIKey is XQDRRCLEKGFIPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N7O/c1-13-15(8-9-19-21-13)20-18(26)24-10-5-6-14(12-24)17-23-22-16-7-3-2-4-11-25(16)17/h8-9,14H,2-7,10-12H2,1H3,(H,19,20,26).
What are the key properties of N-(3-methylpyridazin-4-yl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carboxamide?
N-(3-methylpyridazin-4-yl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carboxamide has a molecular weight of 355.45 g/mol, XLogP of 2.51, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylpyridazin-4-yl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carboxamide is sourced from PubChem (CID 127931159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).