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

C25H30N6OS — CID 157056062

IUPAC3-(1H-indol-3-ylmethyl)-1-[2-(2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)-1,3-thiazol-5-yl]heptan-1-one
SMILESCCCCC(CC(=O)c1cnc(N2CCn3nc(C)nc3C2)s1)Cc1c[nH]c2ccccc12
InChIInChI=1S/C25H30N6OS/c1-3-4-7-18(12-19-14-26-21-9-6-5-8-20(19)21)13-22(32)23-15-27-25(33-23)30-10-11-31-24(16-30)28-17(2)29-31/h5-6,8-9,14-15,18,26H,3-4,7,10-13,16H2,1-2H3
InChIKeyAATPMNCYDMVMDP-UHFFFAOYSA-N
MW462.62 g/mol
LogP5.17
Rot. Bonds9

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

3-(1H-indol-3-ylmethyl)-1-[2-(2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)-1,3-thiazol-5-yl]heptan-1-one (PubChem CID 157056062) has the molecular formula C25H30N6OS and a molecular weight of 462.62 g/mol. Its IUPAC name is 3-(1H-indol-3-ylmethyl)-1-[2-(2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)-1,3-thiazol-5-yl]heptan-1-one.

Molecular Properties

Compound Name3-(1H-indol-3-ylmethyl)-1-[2-(2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)-1,3-thiazol-5-yl]heptan-1-one
PubChem CID157056062
Molecular FormulaC25H30N6OS
Molecular Weight462.62 g/mol
Exact Mass462.22
IUPAC Name3-(1H-indol-3-ylmethyl)-1-[2-(2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)-1,3-thiazol-5-yl]heptan-1-one
SMILESCCCCC(CC(=O)c1cnc(N2CCn3nc(C)nc3C2)s1)Cc1c[nH]c2ccccc12
InChIInChI=1S/C25H30N6OS/c1-3-4-7-18(12-19-14-26-21-9-6-5-8-20(19)21)13-22(32)23-15-27-25(33-23)30-10-11-31-24(16-30)28-17(2)29-31/h5-6,8-9,14-15,18,26H,3-4,7,10-13,16H2,1-2H3
InChIKeyAATPMNCYDMVMDP-UHFFFAOYSA-N
XLogP5.17
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.62
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-(1H-indol-3-ylmethyl)-1-[2-(2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)-1,3-thiazol-5-yl]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
N-[(1S)-1-[5-(1H-indazol-5-yl)-1H-imidazol-2-yl]-7-(methylamino)-7-oxoheptyl]-1,3-thiazole-5-carboxamide
CID 74221755
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
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-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2089318
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
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Frequently Asked Questions

What is the IUPAC name of 3-(1H-indol-3-ylmethyl)-1-[2-(2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)-1,3-thiazol-5-yl]heptan-1-one?
The IUPAC name of 3-(1H-indol-3-ylmethyl)-1-[2-(2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)-1,3-thiazol-5-yl]heptan-1-one (CID 157056062) is 3-(1H-indol-3-ylmethyl)-1-[2-(2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)-1,3-thiazol-5-yl]heptan-1-one.
What is the SMILES notation for 3-(1H-indol-3-ylmethyl)-1-[2-(2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)-1,3-thiazol-5-yl]heptan-1-one?
The canonical SMILES for 3-(1H-indol-3-ylmethyl)-1-[2-(2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)-1,3-thiazol-5-yl]heptan-1-one is CCCCC(CC(=O)c1cnc(N2CCn3nc(C)nc3C2)s1)Cc1c[nH]c2ccccc12.
What is the InChIKey of 3-(1H-indol-3-ylmethyl)-1-[2-(2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)-1,3-thiazol-5-yl]heptan-1-one?
The InChIKey is AATPMNCYDMVMDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6OS/c1-3-4-7-18(12-19-14-26-21-9-6-5-8-20(19)21)13-22(32)23-15-27-25(33-23)30-10-11-31-24(16-30)28-17(2)29-31/h5-6,8-9,14-15,18,26H,3-4,7,10-13,16H2,1-2H3.
What are the key properties of 3-(1H-indol-3-ylmethyl)-1-[2-(2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)-1,3-thiazol-5-yl]heptan-1-one?
3-(1H-indol-3-ylmethyl)-1-[2-(2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)-1,3-thiazol-5-yl]heptan-1-one has a molecular weight of 462.62 g/mol, XLogP of 5.17, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-indol-3-ylmethyl)-1-[2-(2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)-1,3-thiazol-5-yl]heptan-1-one is sourced from PubChem (CID 157056062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).