2-[3-(4-ethylpiperazin-1-yl)pyrrolidin-1-yl]-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole

C19H26FN5S — CID 133457826

IUPAC2-[3-(4-ethylpiperazin-1-yl)pyrrolidin-1-yl]-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole
SMILESCCN1CCN(C2CCN(c3nnc(Cc4ccc(F)cc4)s3)C2)CC1
InChIInChI=1S/C19H26FN5S/c1-2-23-9-11-24(12-10-23)17-7-8-25(14-17)19-22-21-18(26-19)13-15-3-5-16(20)6-4-15/h3-6,17H,2,7-14H2,1H3
InChIKeyLTGYVHPLNPXCNX-UHFFFAOYSA-N
MW375.52 g/mol
LogP2.48
Rot. Bonds5

About 2-[3-(4-ethylpiperazin-1-yl)pyrrolidin-1-yl]-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole

2-[3-(4-ethylpiperazin-1-yl)pyrrolidin-1-yl]-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole (PubChem CID 133457826) has the molecular formula C19H26FN5S and a molecular weight of 375.52 g/mol. Its IUPAC name is 2-[3-(4-ethylpiperazin-1-yl)pyrrolidin-1-yl]-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[3-(4-ethylpiperazin-1-yl)pyrrolidin-1-yl]-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole
PubChem CID133457826
Molecular FormulaC19H26FN5S
Molecular Weight375.52 g/mol
Exact Mass375.19
IUPAC Name2-[3-(4-ethylpiperazin-1-yl)pyrrolidin-1-yl]-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole
SMILESCCN1CCN(C2CCN(c3nnc(Cc4ccc(F)cc4)s3)C2)CC1
InChIInChI=1S/C19H26FN5S/c1-2-23-9-11-24(12-10-23)17-7-8-25(14-17)19-22-21-18(26-19)13-15-3-5-16(20)6-4-15/h3-6,17H,2,7-14H2,1H3
InChIKeyLTGYVHPLNPXCNX-UHFFFAOYSA-N
XLogP2.48
TPSA35.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.52
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-ethylpiperazin-1-yl)pyrrolidin-1-yl]-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole?
The IUPAC name of 2-[3-(4-ethylpiperazin-1-yl)pyrrolidin-1-yl]-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole (CID 133457826) is 2-[3-(4-ethylpiperazin-1-yl)pyrrolidin-1-yl]-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-[3-(4-ethylpiperazin-1-yl)pyrrolidin-1-yl]-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole?
The canonical SMILES for 2-[3-(4-ethylpiperazin-1-yl)pyrrolidin-1-yl]-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole is CCN1CCN(C2CCN(c3nnc(Cc4ccc(F)cc4)s3)C2)CC1.
What is the InChIKey of 2-[3-(4-ethylpiperazin-1-yl)pyrrolidin-1-yl]-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole?
The InChIKey is LTGYVHPLNPXCNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26FN5S/c1-2-23-9-11-24(12-10-23)17-7-8-25(14-17)19-22-21-18(26-19)13-15-3-5-16(20)6-4-15/h3-6,17H,2,7-14H2,1H3.
What are the key properties of 2-[3-(4-ethylpiperazin-1-yl)pyrrolidin-1-yl]-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole?
2-[3-(4-ethylpiperazin-1-yl)pyrrolidin-1-yl]-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole has a molecular weight of 375.52 g/mol, XLogP of 2.48, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-ethylpiperazin-1-yl)pyrrolidin-1-yl]-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole is sourced from PubChem (CID 133457826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).