N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxamide

C26H22N6O3S — CID 108732851

IUPACN-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxamide
SMILESCCN1CCc2nc3ccccc3c(C(=O)Nc3nnc(CN4C(=O)c5ccccc5C4=O)s3)c2C1
InChIInChI=1S/C26H22N6O3S/c1-2-31-12-11-20-18(13-31)22(17-9-5-6-10-19(17)27-20)23(33)28-26-30-29-21(36-26)14-32-24(34)15-7-3-4-8-16(15)25(32)35/h3-10H,2,11-14H2,1H3,(H,28,30,33)
InChIKeyYCXYGDUQJFZFAF-UHFFFAOYSA-N
MW498.57 g/mol
LogP3.51
Rot. Bonds5

About N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxamide

N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxamide (PubChem CID 108732851) has the molecular formula C26H22N6O3S and a molecular weight of 498.57 g/mol. Its IUPAC name is N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxamide.

Molecular Properties

Compound NameN-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxamide
PubChem CID108732851
Molecular FormulaC26H22N6O3S
Molecular Weight498.57 g/mol
Exact Mass498.15
IUPAC NameN-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxamide
SMILESCCN1CCc2nc3ccccc3c(C(=O)Nc3nnc(CN4C(=O)c5ccccc5C4=O)s3)c2C1
InChIInChI=1S/C26H22N6O3S/c1-2-31-12-11-20-18(13-31)22(17-9-5-6-10-19(17)27-20)23(33)28-26-30-29-21(36-26)14-32-24(34)15-7-3-4-8-16(15)25(32)35/h3-10H,2,11-14H2,1H3,(H,28,30,33)
InChIKeyYCXYGDUQJFZFAF-UHFFFAOYSA-N
XLogP3.51
TPSA108.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.57
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-N-(1,3,4-thiadiazol-2-yl)-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxamide
CID 108804890
N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxamide
CID 108804895
2-benzyl-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxamide
CID 32623849
N-(9,10-dioxoanthracen-1-yl)-2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxamide
CID 108792798
[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl] 2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23971590
N-(2,6-difluorophenyl)-2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxamide
CID 108792780
N-(2-cyanophenyl)-2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxamide
CID 108792712
N-(3,4-dimethoxyphenyl)-2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxamide
CID 108804845
2-ethyl-N-(2-phenylsulfanylphenyl)-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxamide
CID 108792762
N-(1-adamantyl)-2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxamide
CID 108792860
N-(4-chloro-2-pyridinyl)-2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxamide
CID 108792777
N-(4,5-dimethoxy-2-methylphenyl)-2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxamide
CID 26209459

Frequently Asked Questions

What is the IUPAC name of N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxamide?
The IUPAC name of N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxamide (CID 108732851) is N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxamide.
What is the SMILES notation for N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxamide?
The canonical SMILES for N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxamide is CCN1CCc2nc3ccccc3c(C(=O)Nc3nnc(CN4C(=O)c5ccccc5C4=O)s3)c2C1.
What is the InChIKey of N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxamide?
The InChIKey is YCXYGDUQJFZFAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N6O3S/c1-2-31-12-11-20-18(13-31)22(17-9-5-6-10-19(17)27-20)23(33)28-26-30-29-21(36-26)14-32-24(34)15-7-3-4-8-16(15)25(32)35/h3-10H,2,11-14H2,1H3,(H,28,30,33).
What are the key properties of N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxamide?
N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxamide has a molecular weight of 498.57 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxamide is sourced from PubChem (CID 108732851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).