Skip to content

3-(1H-indol-3-ylmethyl)-1-[2-(3-methyl-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl)-1,3-thiazol-5-yl]heptan-1-one

C26H30N4O2S — CID 158039980

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC3-(1H-indol-3-ylmethyl)-1-[2-(3-methyl-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl)-1,3-thiazol-5-yl]heptan-1-one
SMILESCCCCC(CC(=O)c1cnc(N2CCc3noc(C)c3C2)s1)Cc1c[nH]c2ccccc12
InChIInChI=1S/C26H30N4O2S/c1-3-4-7-18(12-19-14-27-22-9-6-5-8-20(19)22)13-24(31)25-15-28-26(33-25)30-11-10-23-21(16-30)17(2)32-29-23/h5-6,8-9,14-15,18,27H,3-4,7,10-13,16H2,1-2H3
InChIKeyJYBQTCITDQWXJG-UHFFFAOYSA-N
MW462.62 g/mol
LogP6.11
Rot. Bonds9

About 3-(1H-indol-3-ylmethyl)-1-[2-(3-methyl-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl)-1,3-thiazol-5-yl]heptan-1-one

3-(1H-indol-3-ylmethyl)-1-[2-(3-methyl-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl)-1,3-thiazol-5-yl]heptan-1-one (PubChem CID 158039980) has the molecular formula C26H30N4O2S and a molecular weight of 462.62 g/mol. Its IUPAC name is 3-(1H-indol-3-ylmethyl)-1-[2-(3-methyl-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl)-1,3-thiazol-5-yl]heptan-1-one.

Molecular Properties

Compound Name3-(1H-indol-3-ylmethyl)-1-[2-(3-methyl-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl)-1,3-thiazol-5-yl]heptan-1-one
PubChem CID158039980
Molecular FormulaC26H30N4O2S
Molecular Weight462.62 g/mol
Exact Mass462.21
IUPAC Name3-(1H-indol-3-ylmethyl)-1-[2-(3-methyl-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl)-1,3-thiazol-5-yl]heptan-1-one
SMILESCCCCC(CC(=O)c1cnc(N2CCc3noc(C)c3C2)s1)Cc1c[nH]c2ccccc12
InChIInChI=1S/C26H30N4O2S/c1-3-4-7-18(12-19-14-27-22-9-6-5-8-20(19)22)13-24(31)25-15-28-26(33-25)30-11-10-23-21(16-30)17(2)32-29-23/h5-6,8-9,14-15,18,27H,3-4,7,10-13,16H2,1-2H3
InChIKeyJYBQTCITDQWXJG-UHFFFAOYSA-N
XLogP6.11
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.62
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-(1H-indol-3-ylmethyl)-1-[2-(3-methyl-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl)-1,3-thiazol-5-yl]heptan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(1H-indol-3-ylmethyl)-1-[2-(3-methyl-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl)-1,3-thiazol-5-yl]heptan-1-one?
The IUPAC name of 3-(1H-indol-3-ylmethyl)-1-[2-(3-methyl-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl)-1,3-thiazol-5-yl]heptan-1-one (CID 158039980) is 3-(1H-indol-3-ylmethyl)-1-[2-(3-methyl-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl)-1,3-thiazol-5-yl]heptan-1-one.
What is the SMILES notation for 3-(1H-indol-3-ylmethyl)-1-[2-(3-methyl-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl)-1,3-thiazol-5-yl]heptan-1-one?
The canonical SMILES for 3-(1H-indol-3-ylmethyl)-1-[2-(3-methyl-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl)-1,3-thiazol-5-yl]heptan-1-one is CCCCC(CC(=O)c1cnc(N2CCc3noc(C)c3C2)s1)Cc1c[nH]c2ccccc12.
What is the InChIKey of 3-(1H-indol-3-ylmethyl)-1-[2-(3-methyl-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl)-1,3-thiazol-5-yl]heptan-1-one?
The InChIKey is JYBQTCITDQWXJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O2S/c1-3-4-7-18(12-19-14-27-22-9-6-5-8-20(19)22)13-24(31)25-15-28-26(33-25)30-11-10-23-21(16-30)17(2)32-29-23/h5-6,8-9,14-15,18,27H,3-4,7,10-13,16H2,1-2H3.
What are the key properties of 3-(1H-indol-3-ylmethyl)-1-[2-(3-methyl-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl)-1,3-thiazol-5-yl]heptan-1-one?
3-(1H-indol-3-ylmethyl)-1-[2-(3-methyl-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl)-1,3-thiazol-5-yl]heptan-1-one has a molecular weight of 462.62 g/mol, XLogP of 6.11, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-indol-3-ylmethyl)-1-[2-(3-methyl-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl)-1,3-thiazol-5-yl]heptan-1-one is sourced from PubChem (CID 158039980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.

Sources

How this page is built: methodology · editorial policy & corrections.

For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.