2-[4-(2,3-dihydro-1H-indol-7-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole

C16H18F3N5S — CID 120857043

IUPAC2-[4-(2,3-dihydro-1H-indol-7-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole
SMILESFC(F)(F)c1nnc(N2CCN(Cc3cccc4c3NCC4)CC2)s1
InChIInChI=1S/C16H18F3N5S/c17-16(18,19)14-21-22-15(25-14)24-8-6-23(7-9-24)10-12-3-1-2-11-4-5-20-13(11)12/h1-3,20H,4-10H2
InChIKeyGJEUEERXAKVWHY-UHFFFAOYSA-N
MW369.42 g/mol
LogP2.85
Rot. Bonds3

About 2-[4-(2,3-dihydro-1H-indol-7-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole

2-[4-(2,3-dihydro-1H-indol-7-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole (PubChem CID 120857043) has the molecular formula C16H18F3N5S and a molecular weight of 369.42 g/mol. Its IUPAC name is 2-[4-(2,3-dihydro-1H-indol-7-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[4-(2,3-dihydro-1H-indol-7-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole
PubChem CID120857043
Molecular FormulaC16H18F3N5S
Molecular Weight369.42 g/mol
Exact Mass369.12
IUPAC Name2-[4-(2,3-dihydro-1H-indol-7-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole
SMILESFC(F)(F)c1nnc(N2CCN(Cc3cccc4c3NCC4)CC2)s1
InChIInChI=1S/C16H18F3N5S/c17-16(18,19)14-21-22-15(25-14)24-8-6-23(7-9-24)10-12-3-1-2-11-4-5-20-13(11)12/h1-3,20H,4-10H2
InChIKeyGJEUEERXAKVWHY-UHFFFAOYSA-N
XLogP2.85
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,3-dihydro-1H-indol-7-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole?
The IUPAC name of 2-[4-(2,3-dihydro-1H-indol-7-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole (CID 120857043) is 2-[4-(2,3-dihydro-1H-indol-7-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-[4-(2,3-dihydro-1H-indol-7-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole?
The canonical SMILES for 2-[4-(2,3-dihydro-1H-indol-7-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole is FC(F)(F)c1nnc(N2CCN(Cc3cccc4c3NCC4)CC2)s1.
What is the InChIKey of 2-[4-(2,3-dihydro-1H-indol-7-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole?
The InChIKey is GJEUEERXAKVWHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N5S/c17-16(18,19)14-21-22-15(25-14)24-8-6-23(7-9-24)10-12-3-1-2-11-4-5-20-13(11)12/h1-3,20H,4-10H2.
What are the key properties of 2-[4-(2,3-dihydro-1H-indol-7-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole?
2-[4-(2,3-dihydro-1H-indol-7-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole has a molecular weight of 369.42 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,3-dihydro-1H-indol-7-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole is sourced from PubChem (CID 120857043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).