1-[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1,3-thiazol-5-yl]-3-(1H-indol-3-ylmethyl)heptan-1-one

C24H28N6OS — CID 147513365

IUPAC1-[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1,3-thiazol-5-yl]-3-(1H-indol-3-ylmethyl)heptan-1-one
SMILESCCCCC(CC(=O)c1cnc(N2CCn3cnnc3C2)s1)Cc1c[nH]c2ccccc12
InChIInChI=1S/C24H28N6OS/c1-2-3-6-17(11-18-13-25-20-8-5-4-7-19(18)20)12-21(31)22-14-26-24(32-22)29-9-10-30-16-27-28-23(30)15-29/h4-5,7-8,13-14,16-17,25H,2-3,6,9-12,15H2,1H3
InChIKeyFJSSRPYTGBTTTQ-UHFFFAOYSA-N
MW448.60 g/mol
LogP4.86
Rot. Bonds9

About 1-[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1,3-thiazol-5-yl]-3-(1H-indol-3-ylmethyl)heptan-1-one

1-[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1,3-thiazol-5-yl]-3-(1H-indol-3-ylmethyl)heptan-1-one (PubChem CID 147513365) has the molecular formula C24H28N6OS and a molecular weight of 448.60 g/mol. Its IUPAC name is 1-[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1,3-thiazol-5-yl]-3-(1H-indol-3-ylmethyl)heptan-1-one.

Molecular Properties

Compound Name1-[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1,3-thiazol-5-yl]-3-(1H-indol-3-ylmethyl)heptan-1-one
PubChem CID147513365
Molecular FormulaC24H28N6OS
Molecular Weight448.60 g/mol
Exact Mass448.20
IUPAC Name1-[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1,3-thiazol-5-yl]-3-(1H-indol-3-ylmethyl)heptan-1-one
SMILESCCCCC(CC(=O)c1cnc(N2CCn3cnnc3C2)s1)Cc1c[nH]c2ccccc12
InChIInChI=1S/C24H28N6OS/c1-2-3-6-17(11-18-13-25-20-8-5-4-7-19(18)20)12-21(31)22-14-26-24(32-22)29-9-10-30-16-27-28-23(30)15-29/h4-5,7-8,13-14,16-17,25H,2-3,6,9-12,15H2,1H3
InChIKeyFJSSRPYTGBTTTQ-UHFFFAOYSA-N
XLogP4.86
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.60
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1,3-thiazol-5-yl]-3-(1H-indol-3-ylmethyl)heptan-1-one with MolForge

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Related Compounds

Minzasolmin
CID 118279413
3-[4-(4-Amino-butyl)-5-quinolin-2-yl-4H-[1,2,4]triazol-3-ylsulfanyl]-1-(7-methyl-1H-indol-3-yl)-propan-1-one
CID 11705763
N-[(1S)-1-[5-(1H-indol-5-yl)-1H-imidazol-2-yl]-7-(methylamino)-7-oxoheptyl]-1,3-thiazole-5-carboxamide
CID 74221665
2-{[4-ethyl-5-(2-thienyl)-4H-1,2,4-triazol-3-yl]thio}-1-(1H-indol-3-yl)ethanone
CID 1255215
1-(1H-indol-3-yl)-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2457886
3-[4-(4-Amino-butyl)-5-quinolin-2-yl-4H-[1,2,4]triazol-3-ylsulfanyl]-2,2-dimethyl-1-(7-methyl-1H-indol-3-yl)-propan-1-one
CID 44397924
N-(6-(4-(4-fluorophenyl)-1,2-dimethyl-1H-imidazol-5-yl) imidazo[1,2-b]pyridazin-2-yl)thiazole-5-carboxamide
CID 118538930
2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1H-indol-3-yl)propan-1-one
CID 16316862
1-(1H-indol-3-yl)-2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2464557
1-(7-ethyl-1H-indol-3-yl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2529809
1-(1H-indol-3-yl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2547336
1-(2-methyl-1H-indol-3-yl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2563563

Frequently Asked Questions

What is the IUPAC name of 1-[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1,3-thiazol-5-yl]-3-(1H-indol-3-ylmethyl)heptan-1-one?
The IUPAC name of 1-[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1,3-thiazol-5-yl]-3-(1H-indol-3-ylmethyl)heptan-1-one (CID 147513365) is 1-[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1,3-thiazol-5-yl]-3-(1H-indol-3-ylmethyl)heptan-1-one.
What is the SMILES notation for 1-[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1,3-thiazol-5-yl]-3-(1H-indol-3-ylmethyl)heptan-1-one?
The canonical SMILES for 1-[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1,3-thiazol-5-yl]-3-(1H-indol-3-ylmethyl)heptan-1-one is CCCCC(CC(=O)c1cnc(N2CCn3cnnc3C2)s1)Cc1c[nH]c2ccccc12.
What is the InChIKey of 1-[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1,3-thiazol-5-yl]-3-(1H-indol-3-ylmethyl)heptan-1-one?
The InChIKey is FJSSRPYTGBTTTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6OS/c1-2-3-6-17(11-18-13-25-20-8-5-4-7-19(18)20)12-21(31)22-14-26-24(32-22)29-9-10-30-16-27-28-23(30)15-29/h4-5,7-8,13-14,16-17,25H,2-3,6,9-12,15H2,1H3.
What are the key properties of 1-[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1,3-thiazol-5-yl]-3-(1H-indol-3-ylmethyl)heptan-1-one?
1-[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1,3-thiazol-5-yl]-3-(1H-indol-3-ylmethyl)heptan-1-one has a molecular weight of 448.60 g/mol, XLogP of 4.86, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1,3-thiazol-5-yl]-3-(1H-indol-3-ylmethyl)heptan-1-one is sourced from PubChem (CID 147513365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).