2-[cyclopropyl-[[5-(dimethylamino)-1,2,4-thiadiazol-3-yl]methyl]amino]-1-(4-fluorophenyl)ethanol

C16H21FN4OS — CID 71852847

IUPAC2-[cyclopropyl-[[5-(dimethylamino)-1,2,4-thiadiazol-3-yl]methyl]amino]-1-(4-fluorophenyl)ethanol
SMILESCN(C)c1nc(CN(CC(O)c2ccc(F)cc2)C2CC2)ns1
InChIInChI=1S/C16H21FN4OS/c1-20(2)16-18-15(19-23-16)10-21(13-7-8-13)9-14(22)11-3-5-12(17)6-4-11/h3-6,13-14,22H,7-10H2,1-2H3
InChIKeyIVUXVTRWJIIOOZ-UHFFFAOYSA-N
MW336.44 g/mol
LogP2.44
Rot. Bonds7

About 2-[cyclopropyl-[[5-(dimethylamino)-1,2,4-thiadiazol-3-yl]methyl]amino]-1-(4-fluorophenyl)ethanol

2-[cyclopropyl-[[5-(dimethylamino)-1,2,4-thiadiazol-3-yl]methyl]amino]-1-(4-fluorophenyl)ethanol (PubChem CID 71852847) has the molecular formula C16H21FN4OS and a molecular weight of 336.44 g/mol. Its IUPAC name is 2-[cyclopropyl-[[5-(dimethylamino)-1,2,4-thiadiazol-3-yl]methyl]amino]-1-(4-fluorophenyl)ethanol.

Molecular Properties

Compound Name2-[cyclopropyl-[[5-(dimethylamino)-1,2,4-thiadiazol-3-yl]methyl]amino]-1-(4-fluorophenyl)ethanol
PubChem CID71852847
Molecular FormulaC16H21FN4OS
Molecular Weight336.44 g/mol
Exact Mass336.14
IUPAC Name2-[cyclopropyl-[[5-(dimethylamino)-1,2,4-thiadiazol-3-yl]methyl]amino]-1-(4-fluorophenyl)ethanol
SMILESCN(C)c1nc(CN(CC(O)c2ccc(F)cc2)C2CC2)ns1
InChIInChI=1S/C16H21FN4OS/c1-20(2)16-18-15(19-23-16)10-21(13-7-8-13)9-14(22)11-3-5-12(17)6-4-11/h3-6,13-14,22H,7-10H2,1-2H3
InChIKeyIVUXVTRWJIIOOZ-UHFFFAOYSA-N
XLogP2.44
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropyl-[[5-(dimethylamino)-1,2,4-thiadiazol-3-yl]methyl]amino]-1-(4-fluorophenyl)ethanol?
The IUPAC name of 2-[cyclopropyl-[[5-(dimethylamino)-1,2,4-thiadiazol-3-yl]methyl]amino]-1-(4-fluorophenyl)ethanol (CID 71852847) is 2-[cyclopropyl-[[5-(dimethylamino)-1,2,4-thiadiazol-3-yl]methyl]amino]-1-(4-fluorophenyl)ethanol.
What is the SMILES notation for 2-[cyclopropyl-[[5-(dimethylamino)-1,2,4-thiadiazol-3-yl]methyl]amino]-1-(4-fluorophenyl)ethanol?
The canonical SMILES for 2-[cyclopropyl-[[5-(dimethylamino)-1,2,4-thiadiazol-3-yl]methyl]amino]-1-(4-fluorophenyl)ethanol is CN(C)c1nc(CN(CC(O)c2ccc(F)cc2)C2CC2)ns1.
What is the InChIKey of 2-[cyclopropyl-[[5-(dimethylamino)-1,2,4-thiadiazol-3-yl]methyl]amino]-1-(4-fluorophenyl)ethanol?
The InChIKey is IVUXVTRWJIIOOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN4OS/c1-20(2)16-18-15(19-23-16)10-21(13-7-8-13)9-14(22)11-3-5-12(17)6-4-11/h3-6,13-14,22H,7-10H2,1-2H3.
What are the key properties of 2-[cyclopropyl-[[5-(dimethylamino)-1,2,4-thiadiazol-3-yl]methyl]amino]-1-(4-fluorophenyl)ethanol?
2-[cyclopropyl-[[5-(dimethylamino)-1,2,4-thiadiazol-3-yl]methyl]amino]-1-(4-fluorophenyl)ethanol has a molecular weight of 336.44 g/mol, XLogP of 2.44, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropyl-[[5-(dimethylamino)-1,2,4-thiadiazol-3-yl]methyl]amino]-1-(4-fluorophenyl)ethanol is sourced from PubChem (CID 71852847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).