N-[4-(azepan-1-yl)butyl]-2-methyl-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide

C18H31N5O2 — CID 91769591

IUPACN-[4-(azepan-1-yl)butyl]-2-methyl-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
SMILESCn1nc2n(c1=O)CC(C(=O)NCCCCN1CCCCCC1)CC2
InChIInChI=1S/C18H31N5O2/c1-21-18(25)23-14-15(8-9-16(23)20-21)17(24)19-10-4-7-13-22-11-5-2-3-6-12-22/h15H,2-14H2,1H3,(H,19,24)
InChIKeyMMTVRYICQTYEPE-UHFFFAOYSA-N
MW349.48 g/mol
LogP0.92
Rot. Bonds6

About N-[4-(azepan-1-yl)butyl]-2-methyl-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide

N-[4-(azepan-1-yl)butyl]-2-methyl-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide (PubChem CID 91769591) has the molecular formula C18H31N5O2 and a molecular weight of 349.48 g/mol. Its IUPAC name is N-[4-(azepan-1-yl)butyl]-2-methyl-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide.

Molecular Properties

Compound NameN-[4-(azepan-1-yl)butyl]-2-methyl-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
PubChem CID91769591
Molecular FormulaC18H31N5O2
Molecular Weight349.48 g/mol
Exact Mass349.25
IUPAC NameN-[4-(azepan-1-yl)butyl]-2-methyl-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
SMILESCn1nc2n(c1=O)CC(C(=O)NCCCCN1CCCCCC1)CC2
InChIInChI=1S/C18H31N5O2/c1-21-18(25)23-14-15(8-9-16(23)20-21)17(24)19-10-4-7-13-22-11-5-2-3-6-12-22/h15H,2-14H2,1H3,(H,19,24)
InChIKeyMMTVRYICQTYEPE-UHFFFAOYSA-N
XLogP0.92
TPSA72.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-{3-[3-(4-ethyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-oxopropyl}azepan-2-one
CID 56717886
4-ethyl-2-[3-oxo-3-(1-pyrrolidinyl)propyl]-5-(3-piperidinyl)-2,4-dihydro-3H-1,2,4-triazol-3-one dihydrochloride
CID 56723350
1-(2,2-dimethylpropanoyl)-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]piperidine-3-carboxamide
CID 48003184
3-N-ethyl-1-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]piperidine-1,3-dicarboxamide
CID 48958130
3-[4-ethyl-5-oxo-3-(piperidin-4-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]-N-methylpropanamide
CID 50967863
2-[1-[(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)methyl]piperidin-4-yl]acetamide
CID 51087787
N-cyclohexyl-1-[2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetyl]piperidine-3-carboxamide
CID 56165420
N-hexyl-1-[2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetyl]piperidine-3-carboxamide
CID 56248329
4-(4-Ethyl-5-oxo-3-piperidin-3-yl-1,2,4-triazol-1-yl)butanamide
CID 56722227
6-methyl-1-[2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetyl]piperidine-3-carboxamide
CID 60516895
N-[(1-cyclopentylpiperidin-4-yl)methyl]-2-methyl-3-oxo-2,3,5,6,7,8-hexahydro[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 91791504
4-butanoyl-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-1,4-diazepane-1-carboxamide
CID 94441053

Frequently Asked Questions

What is the IUPAC name of N-[4-(azepan-1-yl)butyl]-2-methyl-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide?
The IUPAC name of N-[4-(azepan-1-yl)butyl]-2-methyl-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide (CID 91769591) is N-[4-(azepan-1-yl)butyl]-2-methyl-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide.
What is the SMILES notation for N-[4-(azepan-1-yl)butyl]-2-methyl-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide?
The canonical SMILES for N-[4-(azepan-1-yl)butyl]-2-methyl-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide is Cn1nc2n(c1=O)CC(C(=O)NCCCCN1CCCCCC1)CC2.
What is the InChIKey of N-[4-(azepan-1-yl)butyl]-2-methyl-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide?
The InChIKey is MMTVRYICQTYEPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O2/c1-21-18(25)23-14-15(8-9-16(23)20-21)17(24)19-10-4-7-13-22-11-5-2-3-6-12-22/h15H,2-14H2,1H3,(H,19,24).
What are the key properties of N-[4-(azepan-1-yl)butyl]-2-methyl-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide?
N-[4-(azepan-1-yl)butyl]-2-methyl-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide has a molecular weight of 349.48 g/mol, XLogP of 0.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(azepan-1-yl)butyl]-2-methyl-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide is sourced from PubChem (CID 91769591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).