1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]-3-(1H-indol-3-ylmethyl)hexan-1-one

C23H31N5OS — CID 158616966

IUPAC1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]-3-(1H-indol-3-ylmethyl)hexan-1-one
SMILESCCCC(CC(=O)c1nnc(N2CCN(CC)CC2)s1)Cc1c[nH]c2ccccc12
InChIInChI=1S/C23H31N5OS/c1-3-7-17(14-18-16-24-20-9-6-5-8-19(18)20)15-21(29)22-25-26-23(30-22)28-12-10-27(4-2)11-13-28/h5-6,8-9,16-17,24H,3-4,7,10-15H2,1-2H3
InChIKeyPPXGNTDRRFTPOL-UHFFFAOYSA-N
MW425.60 g/mol
LogP4.39
Rot. Bonds9

About 1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]-3-(1H-indol-3-ylmethyl)hexan-1-one

1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]-3-(1H-indol-3-ylmethyl)hexan-1-one (PubChem CID 158616966) has the molecular formula C23H31N5OS and a molecular weight of 425.60 g/mol. Its IUPAC name is 1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]-3-(1H-indol-3-ylmethyl)hexan-1-one.

Molecular Properties

Compound Name1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]-3-(1H-indol-3-ylmethyl)hexan-1-one
PubChem CID158616966
Molecular FormulaC23H31N5OS
Molecular Weight425.60 g/mol
Exact Mass425.22
IUPAC Name1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]-3-(1H-indol-3-ylmethyl)hexan-1-one
SMILESCCCC(CC(=O)c1nnc(N2CCN(CC)CC2)s1)Cc1c[nH]c2ccccc12
InChIInChI=1S/C23H31N5OS/c1-3-7-17(14-18-16-24-20-9-6-5-8-19(18)20)15-21(29)22-25-26-23(30-22)28-12-10-27(4-2)11-13-28/h5-6,8-9,16-17,24H,3-4,7,10-15H2,1-2H3
InChIKeyPPXGNTDRRFTPOL-UHFFFAOYSA-N
XLogP4.39
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.60
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(1H-indol-3-ylmethyl)-1-[5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]hexan-1-one
CID 158319378
3-(1H-indol-3-ylmethyl)-1-[5-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]hexan-1-one
CID 160997657
5-[4-(2-fluoroethyl)piperazin-1-yl]-N-[1-(1H-indol-3-yl)pentan-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 126536774
3-(1H-indol-3-ylmethyl)-1-[5-[4-(2-methoxyethyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]hexan-1-one;3-(1H-indol-3-ylmethyl)-1-[2-(4-propylpiperazin-1-yl)-1,3-oxazol-5-yl]hexan-1-one;3-(1H-indol-3-ylmethyl)-1-[5-(4-propylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]hexan-1-one;3-(1H-indol-3-ylmethyl)-1-[3-(4-propylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]hexan-1-one
CID 158667669
3-(1H-indol-3-ylmethyl)-6-methyl-1-[2-(4-propylpiperazin-1-yl)-1,3-oxazol-5-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-6-methyl-1-[5-(4-propylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-6-methyl-1-[3-(4-propylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]heptan-1-one
CID 157230105
1-[2-[4-(2-fluoroethyl)piperazin-1-yl]-1,3-thiazol-5-yl]-3-(1H-indol-3-ylmethyl)heptan-1-one
CID 149114145
1-[2-(4-ethylpiperazin-1-yl)-1,3-oxazol-5-yl]-3-(1H-indol-3-ylmethyl)heptan-1-one
CID 157464633
3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one
CID 146860326
N-[1-(1H-indol-3-yl)hexan-2-yl]-5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazole-2-carboxamide
CID 118286090
3-(1H-indol-3-ylmethyl)-1-[3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1H-1,2,4-triazol-5-yl]hexan-1-one
CID 158616968
5-(4-ethylpiperazin-1-yl)-N-[1-(1H-indol-3-yl)hexan-2-yl]-1,3,4-thiadiazole-2-carboxamide;N-[1-(1H-indol-3-yl)hexan-2-yl]-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3,4-thiadiazole-2-carboxamide;3-(1H-indol-3-ylmethyl)-1-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-oxazol-5-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-1-[3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1H-1,2,4-triazol-5-yl]heptan-1-one
CID 159538877
1-[3-(3,4-dimethylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-3-(1H-indol-3-ylmethyl)hexan-1-one
CID 157050170

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]-3-(1H-indol-3-ylmethyl)hexan-1-one?
The IUPAC name of 1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]-3-(1H-indol-3-ylmethyl)hexan-1-one (CID 158616966) is 1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]-3-(1H-indol-3-ylmethyl)hexan-1-one.
What is the SMILES notation for 1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]-3-(1H-indol-3-ylmethyl)hexan-1-one?
The canonical SMILES for 1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]-3-(1H-indol-3-ylmethyl)hexan-1-one is CCCC(CC(=O)c1nnc(N2CCN(CC)CC2)s1)Cc1c[nH]c2ccccc12.
What is the InChIKey of 1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]-3-(1H-indol-3-ylmethyl)hexan-1-one?
The InChIKey is PPXGNTDRRFTPOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5OS/c1-3-7-17(14-18-16-24-20-9-6-5-8-19(18)20)15-21(29)22-25-26-23(30-22)28-12-10-27(4-2)11-13-28/h5-6,8-9,16-17,24H,3-4,7,10-15H2,1-2H3.
What are the key properties of 1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]-3-(1H-indol-3-ylmethyl)hexan-1-one?
1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]-3-(1H-indol-3-ylmethyl)hexan-1-one has a molecular weight of 425.60 g/mol, XLogP of 4.39, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]-3-(1H-indol-3-ylmethyl)hexan-1-one is sourced from PubChem (CID 158616966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).