N-[[7-[(3-chlorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-2,5-dimethylfuran-3-carboxamide

C21H24ClN5O2 — CID 42362208

IUPACN-[[7-[(3-chlorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-2,5-dimethylfuran-3-carboxamide
SMILESCc1cc(C(=O)NCc2nnc3n2CCN(Cc2cccc(Cl)c2)CC3)c(C)o1
InChIInChI=1S/C21H24ClN5O2/c1-14-10-18(15(2)29-14)21(28)23-12-20-25-24-19-6-7-26(8-9-27(19)20)13-16-4-3-5-17(22)11-16/h3-5,10-11H,6-9,12-13H2,1-2H3,(H,23,28)
InChIKeyMCKWUEIYWYFIFY-UHFFFAOYSA-N
MW413.91 g/mol
LogP3.13
Rot. Bonds5

About N-[[7-[(3-chlorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-2,5-dimethylfuran-3-carboxamide

N-[[7-[(3-chlorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-2,5-dimethylfuran-3-carboxamide (PubChem CID 42362208) has the molecular formula C21H24ClN5O2 and a molecular weight of 413.91 g/mol. Its IUPAC name is N-[[7-[(3-chlorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-2,5-dimethylfuran-3-carboxamide.

Molecular Properties

Compound NameN-[[7-[(3-chlorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-2,5-dimethylfuran-3-carboxamide
PubChem CID42362208
Molecular FormulaC21H24ClN5O2
Molecular Weight413.91 g/mol
Exact Mass413.16
IUPAC NameN-[[7-[(3-chlorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-2,5-dimethylfuran-3-carboxamide
SMILESCc1cc(C(=O)NCc2nnc3n2CCN(Cc2cccc(Cl)c2)CC3)c(C)o1
InChIInChI=1S/C21H24ClN5O2/c1-14-10-18(15(2)29-14)21(28)23-12-20-25-24-19-6-7-26(8-9-27(19)20)13-16-4-3-5-17(22)11-16/h3-5,10-11H,6-9,12-13H2,1-2H3,(H,23,28)
InChIKeyMCKWUEIYWYFIFY-UHFFFAOYSA-N
XLogP3.13
TPSA76.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.91
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

2,5-dimethyl-N-[[7-[[4-(N-methylanilino)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]furan-3-carboxamide
CID 42432031
N-[[7-[(4-ethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-2,5-dimethylfuran-3-carboxamide
CID 26326965
N-[[7-(2,6-dimethylhept-5-enyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-2,5-dimethylfuran-3-carboxamide
CID 45226505
N-[2-[7-[(3-chlorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-phenoxyacetamide
CID 42429866
N-[[7-[[4-(dimethylamino)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-2-phenylacetamide
CID 26359119
N-[(1-benzylpiperidin-4-ylidene)amino]-2,5-dimethylfuran-3-carboxamide
CID 8518796
N-[[7-[(5-methylfuran-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]pyridine-2-carboxamide
CID 126464392
3-fluoro-N-[[7-[(4-phenylmethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]benzamide
CID 29087242
3-fluoro-N-[[7-[[3-(furan-2-yl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]benzamide
CID 126462587
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-[[7-[(4-acetamidophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-2-(3-fluorophenyl)acetamide
CID 26399158
1-[(3-chlorophenyl)methyl]-3-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)urea
CID 138015942

Frequently Asked Questions

What is the IUPAC name of N-[[7-[(3-chlorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-2,5-dimethylfuran-3-carboxamide?
The IUPAC name of N-[[7-[(3-chlorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-2,5-dimethylfuran-3-carboxamide (CID 42362208) is N-[[7-[(3-chlorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-2,5-dimethylfuran-3-carboxamide.
What is the SMILES notation for N-[[7-[(3-chlorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-2,5-dimethylfuran-3-carboxamide?
The canonical SMILES for N-[[7-[(3-chlorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-2,5-dimethylfuran-3-carboxamide is Cc1cc(C(=O)NCc2nnc3n2CCN(Cc2cccc(Cl)c2)CC3)c(C)o1.
What is the InChIKey of N-[[7-[(3-chlorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-2,5-dimethylfuran-3-carboxamide?
The InChIKey is MCKWUEIYWYFIFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN5O2/c1-14-10-18(15(2)29-14)21(28)23-12-20-25-24-19-6-7-26(8-9-27(19)20)13-16-4-3-5-17(22)11-16/h3-5,10-11H,6-9,12-13H2,1-2H3,(H,23,28).
What are the key properties of N-[[7-[(3-chlorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-2,5-dimethylfuran-3-carboxamide?
N-[[7-[(3-chlorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-2,5-dimethylfuran-3-carboxamide has a molecular weight of 413.91 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[7-[(3-chlorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-2,5-dimethylfuran-3-carboxamide is sourced from PubChem (CID 42362208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).