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

C18H27N5O2 — CID 45204882

IUPACN-[2-[7-(2-methylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]furan-2-carboxamide
SMILESCCC(C)CN1CCc2nnc(CCNC(=O)c3ccco3)n2CC1
InChIInChI=1S/C18H27N5O2/c1-3-14(2)13-22-9-7-17-21-20-16(23(17)11-10-22)6-8-19-18(24)15-5-4-12-25-15/h4-5,12,14H,3,6-11,13H2,1-2H3,(H,19,24)
InChIKeyPHLQCOCDEXSGTD-UHFFFAOYSA-N
MW345.45 g/mol
LogP1.75
Rot. Bonds7

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

N-[2-[7-(2-methylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]furan-2-carboxamide (PubChem CID 45204882) has the molecular formula C18H27N5O2 and a molecular weight of 345.45 g/mol. Its IUPAC name is N-[2-[7-(2-methylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[2-[7-(2-methylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]furan-2-carboxamide
PubChem CID45204882
Molecular FormulaC18H27N5O2
Molecular Weight345.45 g/mol
Exact Mass345.22
IUPAC NameN-[2-[7-(2-methylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]furan-2-carboxamide
SMILESCCC(C)CN1CCc2nnc(CCNC(=O)c3ccco3)n2CC1
InChIInChI=1S/C18H27N5O2/c1-3-14(2)13-22-9-7-17-21-20-16(23(17)11-10-22)6-8-19-18(24)15-5-4-12-25-15/h4-5,12,14H,3,6-11,13H2,1-2H3,(H,19,24)
InChIKeyPHLQCOCDEXSGTD-UHFFFAOYSA-N
XLogP1.75
TPSA76.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

N-[2-[7-[(2,5-dimethylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]furan-2-carboxamide
CID 29215864
N-[2-[7-[(2R)-2-methylbutyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclobutanecarboxamide
CID 42274907
7-(2-methylbutyl)-3-(2-phenylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
CID 45176585
N-[2-[7-[(4-hydroxy-2-methoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]furan-2-carboxamide
CID 126465767
N-[2-[7-(2-methylpropyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]pyridine-3-carboxamide
CID 42272650
N-[(1R)-1-[7-(2-ethylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]furan-2-carboxamide
CID 42440465
N-[2-methyl-5-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethylcarbamoyl]phenyl]furan-2-carboxamide
CID 134025697
methyl 3-[(furan-2-carbonylamino)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxylate
CID 136557143
N-[2-[7-[(2S)-3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-phenoxyacetamide
CID 26350226
N-[2-[7-[(3-methoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-methylpropanamide
CID 42347720
N-[(1S)-1-[7-[(4-ethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]furan-2-carboxamide
CID 26349840
N-[2-[4-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]ethyl]furan-2-carboxamide
CID 42955008

Frequently Asked Questions

What is the IUPAC name of N-[2-[7-(2-methylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]furan-2-carboxamide?
The IUPAC name of N-[2-[7-(2-methylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]furan-2-carboxamide (CID 45204882) is N-[2-[7-(2-methylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]furan-2-carboxamide.
What is the SMILES notation for N-[2-[7-(2-methylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]furan-2-carboxamide?
The canonical SMILES for N-[2-[7-(2-methylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]furan-2-carboxamide is CCC(C)CN1CCc2nnc(CCNC(=O)c3ccco3)n2CC1.
What is the InChIKey of N-[2-[7-(2-methylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]furan-2-carboxamide?
The InChIKey is PHLQCOCDEXSGTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O2/c1-3-14(2)13-22-9-7-17-21-20-16(23(17)11-10-22)6-8-19-18(24)15-5-4-12-25-15/h4-5,12,14H,3,6-11,13H2,1-2H3,(H,19,24).
What are the key properties of N-[2-[7-(2-methylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]furan-2-carboxamide?
N-[2-[7-(2-methylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]furan-2-carboxamide has a molecular weight of 345.45 g/mol, XLogP of 1.75, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[7-(2-methylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]furan-2-carboxamide is sourced from PubChem (CID 45204882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).