2-cyclopropyl-5-[[(2R,5S)-2,5-dimethylpiperazin-1-yl]-(4-fluorophenyl)methyl]-1,3,4-thiadiazole

C18H23FN4S — CID 146466524

IUPAC2-cyclopropyl-5-[[(2R,5S)-2,5-dimethylpiperazin-1-yl]-(4-fluorophenyl)methyl]-1,3,4-thiadiazole
SMILESC[C@@H]1CN[C@@H](C)CN1C(c1ccc(F)cc1)c1nnc(C2CC2)s1
InChIInChI=1S/C18H23FN4S/c1-11-10-23(12(2)9-20-11)16(13-5-7-15(19)8-6-13)18-22-21-17(24-18)14-3-4-14/h5-8,11-12,14,16,20H,3-4,9-10H2,1-2H3/t11-,12+,16?/m0/s1
InChIKeyOOONYJFSGJIEIE-QXNREYOVSA-N
MW346.48 g/mol
LogP3.33
Rot. Bonds4

About 2-cyclopropyl-5-[[(2R,5S)-2,5-dimethylpiperazin-1-yl]-(4-fluorophenyl)methyl]-1,3,4-thiadiazole

2-cyclopropyl-5-[[(2R,5S)-2,5-dimethylpiperazin-1-yl]-(4-fluorophenyl)methyl]-1,3,4-thiadiazole (PubChem CID 146466524) has the molecular formula C18H23FN4S and a molecular weight of 346.48 g/mol. Its IUPAC name is 2-cyclopropyl-5-[[(2R,5S)-2,5-dimethylpiperazin-1-yl]-(4-fluorophenyl)methyl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-cyclopropyl-5-[[(2R,5S)-2,5-dimethylpiperazin-1-yl]-(4-fluorophenyl)methyl]-1,3,4-thiadiazole
PubChem CID146466524
Molecular FormulaC18H23FN4S
Molecular Weight346.48 g/mol
Exact Mass346.16
IUPAC Name2-cyclopropyl-5-[[(2R,5S)-2,5-dimethylpiperazin-1-yl]-(4-fluorophenyl)methyl]-1,3,4-thiadiazole
SMILESC[C@@H]1CN[C@@H](C)CN1C(c1ccc(F)cc1)c1nnc(C2CC2)s1
InChIInChI=1S/C18H23FN4S/c1-11-10-23(12(2)9-20-11)16(13-5-7-15(19)8-6-13)18-22-21-17(24-18)14-3-4-14/h5-8,11-12,14,16,20H,3-4,9-10H2,1-2H3/t11-,12+,16?/m0/s1
InChIKeyOOONYJFSGJIEIE-QXNREYOVSA-N
XLogP3.33
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.48
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-5-[[(2R,5S)-2,5-dimethylpiperazin-1-yl]-(4-fluorophenyl)methyl]-1,3,4-thiadiazole?
The IUPAC name of 2-cyclopropyl-5-[[(2R,5S)-2,5-dimethylpiperazin-1-yl]-(4-fluorophenyl)methyl]-1,3,4-thiadiazole (CID 146466524) is 2-cyclopropyl-5-[[(2R,5S)-2,5-dimethylpiperazin-1-yl]-(4-fluorophenyl)methyl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-cyclopropyl-5-[[(2R,5S)-2,5-dimethylpiperazin-1-yl]-(4-fluorophenyl)methyl]-1,3,4-thiadiazole?
The canonical SMILES for 2-cyclopropyl-5-[[(2R,5S)-2,5-dimethylpiperazin-1-yl]-(4-fluorophenyl)methyl]-1,3,4-thiadiazole is C[C@@H]1CN[C@@H](C)CN1C(c1ccc(F)cc1)c1nnc(C2CC2)s1.
What is the InChIKey of 2-cyclopropyl-5-[[(2R,5S)-2,5-dimethylpiperazin-1-yl]-(4-fluorophenyl)methyl]-1,3,4-thiadiazole?
The InChIKey is OOONYJFSGJIEIE-QXNREYOVSA-N. The full InChI is InChI=1S/C18H23FN4S/c1-11-10-23(12(2)9-20-11)16(13-5-7-15(19)8-6-13)18-22-21-17(24-18)14-3-4-14/h5-8,11-12,14,16,20H,3-4,9-10H2,1-2H3/t11-,12+,16?/m0/s1.
What are the key properties of 2-cyclopropyl-5-[[(2R,5S)-2,5-dimethylpiperazin-1-yl]-(4-fluorophenyl)methyl]-1,3,4-thiadiazole?
2-cyclopropyl-5-[[(2R,5S)-2,5-dimethylpiperazin-1-yl]-(4-fluorophenyl)methyl]-1,3,4-thiadiazole has a molecular weight of 346.48 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-5-[[(2R,5S)-2,5-dimethylpiperazin-1-yl]-(4-fluorophenyl)methyl]-1,3,4-thiadiazole is sourced from PubChem (CID 146466524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).