5-[4-(2-fluoroethyl)piperazin-1-yl]-N-[1-(1H-indol-3-yl)pentan-2-yl]-1,3,4-thiadiazole-2-carboxamide

C22H29FN6OS — CID 126536774

IUPAC5-[4-(2-fluoroethyl)piperazin-1-yl]-N-[1-(1H-indol-3-yl)pentan-2-yl]-1,3,4-thiadiazole-2-carboxamide
SMILESCCCC(Cc1c[nH]c2ccccc12)NC(=O)c1nnc(N2CCN(CCF)CC2)s1
InChIInChI=1S/C22H29FN6OS/c1-2-5-17(14-16-15-24-19-7-4-3-6-18(16)19)25-20(30)21-26-27-22(31-21)29-12-10-28(9-8-23)11-13-29/h3-4,6-7,15,17,24H,2,5,8-14H2,1H3,(H,25,30)
InChIKeyKOMCXHHXOUWMNE-UHFFFAOYSA-N
MW444.58 g/mol
LogP3.25
Rot. Bonds9

About 5-[4-(2-fluoroethyl)piperazin-1-yl]-N-[1-(1H-indol-3-yl)pentan-2-yl]-1,3,4-thiadiazole-2-carboxamide

5-[4-(2-fluoroethyl)piperazin-1-yl]-N-[1-(1H-indol-3-yl)pentan-2-yl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 126536774) has the molecular formula C22H29FN6OS and a molecular weight of 444.58 g/mol. Its IUPAC name is 5-[4-(2-fluoroethyl)piperazin-1-yl]-N-[1-(1H-indol-3-yl)pentan-2-yl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[4-(2-fluoroethyl)piperazin-1-yl]-N-[1-(1H-indol-3-yl)pentan-2-yl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID126536774
Molecular FormulaC22H29FN6OS
Molecular Weight444.58 g/mol
Exact Mass444.21
IUPAC Name5-[4-(2-fluoroethyl)piperazin-1-yl]-N-[1-(1H-indol-3-yl)pentan-2-yl]-1,3,4-thiadiazole-2-carboxamide
SMILESCCCC(Cc1c[nH]c2ccccc12)NC(=O)c1nnc(N2CCN(CCF)CC2)s1
InChIInChI=1S/C22H29FN6OS/c1-2-5-17(14-16-15-24-19-7-4-3-6-18(16)19)25-20(30)21-26-27-22(31-21)29-12-10-28(9-8-23)11-13-29/h3-4,6-7,15,17,24H,2,5,8-14H2,1H3,(H,25,30)
InChIKeyKOMCXHHXOUWMNE-UHFFFAOYSA-N
XLogP3.25
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-(1H-indol-3-yl)hexan-2-yl]-5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazole-2-carboxamide
CID 118286090
5-(3,4-dimethylpiperazin-1-yl)-N-[1-(1H-indol-3-yl)-5-methylhexan-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 126536833
3-[4-(2-fluoroethyl)piperazin-1-yl]-N-[1-(1H-indol-3-yl)hexan-2-yl]-1H-1,2,4-triazole-5-carboxamide
CID 126537316
1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]-3-(1H-indol-3-ylmethyl)hexan-1-one
CID 158616966
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
N-[1-(1H-indol-3-yl)hexan-2-yl]-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazole-5-carboxamide
CID 126509183
2-(4-methylpiperazin-1-yl)-N-[6,6,6-trifluoro-1-(1H-indol-3-yl)hexan-2-yl]-1,3-thiazole-5-carboxamide
CID 118286148
N-[1-(1H-indol-3-yl)hexan-2-yl]-2-[4-(2-methylpyrazol-3-yl)piperazin-1-yl]-1,3-thiazole-5-carboxamide
CID 135279677
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
N-[1-(1H-indol-3-yl)pentan-2-yl]-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1H-1,2,4-triazole-5-carboxamide
CID 126537326
1-[2-[4-(2-fluoroethyl)piperazin-1-yl]-1,3-thiazol-5-yl]-3-(1H-indol-3-ylmethyl)heptan-1-one
CID 149114145
2-(3,4-dimethylpiperazin-1-yl)-N-[1-(1H-indol-3-yl)hexan-2-yl]-1,3-thiazole-5-carboxamide
CID 126509667

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-fluoroethyl)piperazin-1-yl]-N-[1-(1H-indol-3-yl)pentan-2-yl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[4-(2-fluoroethyl)piperazin-1-yl]-N-[1-(1H-indol-3-yl)pentan-2-yl]-1,3,4-thiadiazole-2-carboxamide (CID 126536774) is 5-[4-(2-fluoroethyl)piperazin-1-yl]-N-[1-(1H-indol-3-yl)pentan-2-yl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[4-(2-fluoroethyl)piperazin-1-yl]-N-[1-(1H-indol-3-yl)pentan-2-yl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[4-(2-fluoroethyl)piperazin-1-yl]-N-[1-(1H-indol-3-yl)pentan-2-yl]-1,3,4-thiadiazole-2-carboxamide is CCCC(Cc1c[nH]c2ccccc12)NC(=O)c1nnc(N2CCN(CCF)CC2)s1.
What is the InChIKey of 5-[4-(2-fluoroethyl)piperazin-1-yl]-N-[1-(1H-indol-3-yl)pentan-2-yl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is KOMCXHHXOUWMNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN6OS/c1-2-5-17(14-16-15-24-19-7-4-3-6-18(16)19)25-20(30)21-26-27-22(31-21)29-12-10-28(9-8-23)11-13-29/h3-4,6-7,15,17,24H,2,5,8-14H2,1H3,(H,25,30).
What are the key properties of 5-[4-(2-fluoroethyl)piperazin-1-yl]-N-[1-(1H-indol-3-yl)pentan-2-yl]-1,3,4-thiadiazole-2-carboxamide?
5-[4-(2-fluoroethyl)piperazin-1-yl]-N-[1-(1H-indol-3-yl)pentan-2-yl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 444.58 g/mol, XLogP of 3.25, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-fluoroethyl)piperazin-1-yl]-N-[1-(1H-indol-3-yl)pentan-2-yl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 126536774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).