N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-5-(phenoxymethyl)furan-2-carboxamide

C26H26N4O3 — CID 35014079

IUPACN-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-5-(phenoxymethyl)furan-2-carboxamide
SMILESCc1ccc(-c2nnc3n2CCCCC3)cc1NC(=O)c1ccc(COc2ccccc2)o1
InChIInChI=1S/C26H26N4O3/c1-18-11-12-19(25-29-28-24-10-6-3-7-15-30(24)25)16-22(18)27-26(31)23-14-13-21(33-23)17-32-20-8-4-2-5-9-20/h2,4-5,8-9,11-14,16H,3,6-7,10,15,17H2,1H3,(H,27,31)
InChIKeyKRRROLPLEDSXRF-UHFFFAOYSA-N
MW442.52 g/mol
LogP5.40
Rot. Bonds6

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

N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-5-(phenoxymethyl)furan-2-carboxamide (PubChem CID 35014079) has the molecular formula C26H26N4O3 and a molecular weight of 442.52 g/mol. Its IUPAC name is N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-5-(phenoxymethyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-5-(phenoxymethyl)furan-2-carboxamide
PubChem CID35014079
Molecular FormulaC26H26N4O3
Molecular Weight442.52 g/mol
Exact Mass442.20
IUPAC NameN-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-5-(phenoxymethyl)furan-2-carboxamide
SMILESCc1ccc(-c2nnc3n2CCCCC3)cc1NC(=O)c1ccc(COc2ccccc2)o1
InChIInChI=1S/C26H26N4O3/c1-18-11-12-19(25-29-28-24-10-6-3-7-15-30(24)25)16-22(18)27-26(31)23-14-13-21(33-23)17-32-20-8-4-2-5-9-20/h2,4-5,8-9,11-14,16H,3,6-7,10,15,17H2,1H3,(H,27,31)
InChIKeyKRRROLPLEDSXRF-UHFFFAOYSA-N
XLogP5.40
TPSA82.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.52
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 33124095
N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-(phenoxymethyl)furan-2-carboxamide
CID 55540200
2-(cyclopropylmethylamino)-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide;dihydrochloride
CID 119842661
4-ethoxy-3-methyl-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 86938065
N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-phenylsulfanylpropanamide
CID 35011190
4-[(2,5-dioxopyrrolidin-1-yl)methyl]-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 33130406
5-methyl-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]thiophene-2-carboxamide
CID 35010182
2-(2,3-dihydro-1H-inden-5-yl)-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 55545741
2,4-dichloro-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 33124501
N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-5-(phenoxymethyl)furan-2-carboxamide
CID 31289277
N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-thiophen-2-ylpropanamide
CID 35015279
2,4-dichloro-5-fluoro-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 55547668

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-5-(phenoxymethyl)furan-2-carboxamide?
The IUPAC name of N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-5-(phenoxymethyl)furan-2-carboxamide (CID 35014079) is N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-5-(phenoxymethyl)furan-2-carboxamide.
What is the SMILES notation for N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-5-(phenoxymethyl)furan-2-carboxamide?
The canonical SMILES for N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-5-(phenoxymethyl)furan-2-carboxamide is Cc1ccc(-c2nnc3n2CCCCC3)cc1NC(=O)c1ccc(COc2ccccc2)o1.
What is the InChIKey of N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-5-(phenoxymethyl)furan-2-carboxamide?
The InChIKey is KRRROLPLEDSXRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O3/c1-18-11-12-19(25-29-28-24-10-6-3-7-15-30(24)25)16-22(18)27-26(31)23-14-13-21(33-23)17-32-20-8-4-2-5-9-20/h2,4-5,8-9,11-14,16H,3,6-7,10,15,17H2,1H3,(H,27,31).
What are the key properties of N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-5-(phenoxymethyl)furan-2-carboxamide?
N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-5-(phenoxymethyl)furan-2-carboxamide has a molecular weight of 442.52 g/mol, XLogP of 5.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-5-(phenoxymethyl)furan-2-carboxamide is sourced from PubChem (CID 35014079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).