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

C24H31N5O2 — CID 45211140

IUPACN-[1-[7-[(2,4-dimethylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]furan-3-carboxamide
SMILESCc1ccc(CN2CCc3nnc(C(NC(=O)c4ccoc4)C(C)C)n3CC2)c(C)c1
InChIInChI=1S/C24H31N5O2/c1-16(2)22(25-24(30)20-8-12-31-15-20)23-27-26-21-7-9-28(10-11-29(21)23)14-19-6-5-17(3)13-18(19)4/h5-6,8,12-13,15-16,22H,7,9-11,14H2,1-4H3,(H,25,30)
InChIKeyFCIXDBXTCRSKHK-UHFFFAOYSA-N
MW421.55 g/mol
LogP3.67
Rot. Bonds6

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

N-[1-[7-[(2,4-dimethylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]furan-3-carboxamide (PubChem CID 45211140) has the molecular formula C24H31N5O2 and a molecular weight of 421.55 g/mol. Its IUPAC name is N-[1-[7-[(2,4-dimethylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]furan-3-carboxamide.

Molecular Properties

Compound NameN-[1-[7-[(2,4-dimethylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]furan-3-carboxamide
PubChem CID45211140
Molecular FormulaC24H31N5O2
Molecular Weight421.55 g/mol
Exact Mass421.25
IUPAC NameN-[1-[7-[(2,4-dimethylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]furan-3-carboxamide
SMILESCc1ccc(CN2CCc3nnc(C(NC(=O)c4ccoc4)C(C)C)n3CC2)c(C)c1
InChIInChI=1S/C24H31N5O2/c1-16(2)22(25-24(30)20-8-12-31-15-20)23-27-26-21-7-9-28(10-11-29(21)23)14-19-6-5-17(3)13-18(19)4/h5-6,8,12-13,15-16,22H,7,9-11,14H2,1-4H3,(H,25,30)
InChIKeyFCIXDBXTCRSKHK-UHFFFAOYSA-N
XLogP3.67
TPSA76.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.55
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

N-[(1R)-1-[7-[(3,4-difluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]furan-3-carboxamide
CID 42359186
N-[(1R)-2-methyl-1-[7-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]furan-3-carboxamide
CID 42364175
N-[1-[7-[(2,4-dimethylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]furan-2-carboxamide
CID 45197334
N-[(1R)-1-[7-[(2,5-dimethylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-methylpropanamide
CID 30852425
N-[(1R)-2-methyl-1-[7-(4-oxochromene-2-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]furan-3-carboxamide
CID 42397869
2-methyl-N-[(1S)-1-[7-[(2-methylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]propanamide
CID 29258532
N-[1-[7-[(4-methoxy-2,5-dimethylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]oxolane-3-carboxamide
CID 45211329
N-[1-[7-[(2,4-dimethoxy-3-methylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]-2-methoxyacetamide
CID 45193850
N-[1-[7-[(2-chloro-4,5-dimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]pyridine-2-carboxamide
CID 45188606
N-[2-methyl-1-[7-[[4-(2-methylpropyl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]propanamide
CID 45205416
N-[2-methyl-1-[7-[[3-(2-methylphenyl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]pyridine-2-carboxamide
CID 45172695
N-[1-[7-[(2-fluoro-5-methoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]pyridine-2-carboxamide
CID 45170054

Frequently Asked Questions

What is the IUPAC name of N-[1-[7-[(2,4-dimethylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]furan-3-carboxamide?
The IUPAC name of N-[1-[7-[(2,4-dimethylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]furan-3-carboxamide (CID 45211140) is N-[1-[7-[(2,4-dimethylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]furan-3-carboxamide.
What is the SMILES notation for N-[1-[7-[(2,4-dimethylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]furan-3-carboxamide?
The canonical SMILES for N-[1-[7-[(2,4-dimethylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]furan-3-carboxamide is Cc1ccc(CN2CCc3nnc(C(NC(=O)c4ccoc4)C(C)C)n3CC2)c(C)c1.
What is the InChIKey of N-[1-[7-[(2,4-dimethylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]furan-3-carboxamide?
The InChIKey is FCIXDBXTCRSKHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O2/c1-16(2)22(25-24(30)20-8-12-31-15-20)23-27-26-21-7-9-28(10-11-29(21)23)14-19-6-5-17(3)13-18(19)4/h5-6,8,12-13,15-16,22H,7,9-11,14H2,1-4H3,(H,25,30).
What are the key properties of N-[1-[7-[(2,4-dimethylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]furan-3-carboxamide?
N-[1-[7-[(2,4-dimethylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]furan-3-carboxamide has a molecular weight of 421.55 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[7-[(2,4-dimethylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]furan-3-carboxamide is sourced from PubChem (CID 45211140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).