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3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one

C24H32N4OS — CID 146860326

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

IUPAC3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one
SMILESCCCCC(CC(=O)c1cnc(N2CCN(C)CC2)s1)Cc1c[nH]c2ccccc12
InChIInChI=1S/C24H32N4OS/c1-3-4-7-18(14-19-16-25-21-9-6-5-8-20(19)21)15-22(29)23-17-26-24(30-23)28-12-10-27(2)11-13-28/h5-6,8-9,16-18,25H,3-4,7,10-15H2,1-2H3
InChIKeySKNHCGTUCMPBDT-UHFFFAOYSA-N
MW424.61 g/mol
LogP5.00
Rot. Bonds9

About 3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one

3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one (PubChem CID 146860326) has the molecular formula C24H32N4OS and a molecular weight of 424.61 g/mol. Its IUPAC name is 3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one.

Molecular Properties

Compound Name3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one
PubChem CID146860326
Molecular FormulaC24H32N4OS
Molecular Weight424.61 g/mol
Exact Mass424.23
IUPAC Name3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one
SMILESCCCCC(CC(=O)c1cnc(N2CCN(C)CC2)s1)Cc1c[nH]c2ccccc12
InChIInChI=1S/C24H32N4OS/c1-3-4-7-18(14-19-16-25-21-9-6-5-8-20(19)21)15-22(29)23-17-26-24(30-23)28-12-10-27(2)11-13-28/h5-6,8-9,16-18,25H,3-4,7,10-15H2,1-2H3
InChIKeySKNHCGTUCMPBDT-UHFFFAOYSA-N
XLogP5.00
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.61
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one?
The IUPAC name of 3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one (CID 146860326) is 3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one.
What is the SMILES notation for 3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one?
The canonical SMILES for 3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one is CCCCC(CC(=O)c1cnc(N2CCN(C)CC2)s1)Cc1c[nH]c2ccccc12.
What is the InChIKey of 3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one?
The InChIKey is SKNHCGTUCMPBDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4OS/c1-3-4-7-18(14-19-16-25-21-9-6-5-8-20(19)21)15-22(29)23-17-26-24(30-23)28-12-10-27(2)11-13-28/h5-6,8-9,16-18,25H,3-4,7,10-15H2,1-2H3.
What are the key properties of 3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one?
3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one has a molecular weight of 424.61 g/mol, XLogP of 5.00, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one is sourced from PubChem (CID 146860326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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