(1R)-1-(2,5-dimethylfuran-3-yl)-N-[(1S)-1-[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]ethyl]ethanamine

C18H20FN3OS — CID 100684661

IUPAC(1R)-1-(2,5-dimethylfuran-3-yl)-N-[(1S)-1-[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]ethyl]ethanamine
SMILESCc1cc([C@@H](C)N[C@@H](C)c2nnc(-c3cccc(F)c3)s2)c(C)o1
InChIInChI=1S/C18H20FN3OS/c1-10-8-16(13(4)23-10)11(2)20-12(3)17-21-22-18(24-17)14-6-5-7-15(19)9-14/h5-9,11-12,20H,1-4H3/t11-,12+/m1/s1
InChIKeyYSKCVVDJLTYHON-NEPJUHHUSA-N
MW345.44 g/mol
LogP4.97
Rot. Bonds5

About (1R)-1-(2,5-dimethylfuran-3-yl)-N-[(1S)-1-[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]ethyl]ethanamine

(1R)-1-(2,5-dimethylfuran-3-yl)-N-[(1S)-1-[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]ethyl]ethanamine (PubChem CID 100684661) has the molecular formula C18H20FN3OS and a molecular weight of 345.44 g/mol. Its IUPAC name is (1R)-1-(2,5-dimethylfuran-3-yl)-N-[(1S)-1-[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]ethyl]ethanamine.

Molecular Properties

Compound Name(1R)-1-(2,5-dimethylfuran-3-yl)-N-[(1S)-1-[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]ethyl]ethanamine
PubChem CID100684661
Molecular FormulaC18H20FN3OS
Molecular Weight345.44 g/mol
Exact Mass345.13
IUPAC Name(1R)-1-(2,5-dimethylfuran-3-yl)-N-[(1S)-1-[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]ethyl]ethanamine
SMILESCc1cc([C@@H](C)N[C@@H](C)c2nnc(-c3cccc(F)c3)s2)c(C)o1
InChIInChI=1S/C18H20FN3OS/c1-10-8-16(13(4)23-10)11(2)20-12(3)17-21-22-18(24-17)14-6-5-7-15(19)9-14/h5-9,11-12,20H,1-4H3/t11-,12+/m1/s1
InChIKeyYSKCVVDJLTYHON-NEPJUHHUSA-N
XLogP4.97
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-(2,5-dimethylfuran-3-yl)-N-[(1S)-1-[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]ethyl]ethanamine?
The IUPAC name of (1R)-1-(2,5-dimethylfuran-3-yl)-N-[(1S)-1-[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]ethyl]ethanamine (CID 100684661) is (1R)-1-(2,5-dimethylfuran-3-yl)-N-[(1S)-1-[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]ethyl]ethanamine.
What is the SMILES notation for (1R)-1-(2,5-dimethylfuran-3-yl)-N-[(1S)-1-[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]ethyl]ethanamine?
The canonical SMILES for (1R)-1-(2,5-dimethylfuran-3-yl)-N-[(1S)-1-[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]ethyl]ethanamine is Cc1cc([C@@H](C)N[C@@H](C)c2nnc(-c3cccc(F)c3)s2)c(C)o1.
What is the InChIKey of (1R)-1-(2,5-dimethylfuran-3-yl)-N-[(1S)-1-[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]ethyl]ethanamine?
The InChIKey is YSKCVVDJLTYHON-NEPJUHHUSA-N. The full InChI is InChI=1S/C18H20FN3OS/c1-10-8-16(13(4)23-10)11(2)20-12(3)17-21-22-18(24-17)14-6-5-7-15(19)9-14/h5-9,11-12,20H,1-4H3/t11-,12+/m1/s1.
What are the key properties of (1R)-1-(2,5-dimethylfuran-3-yl)-N-[(1S)-1-[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]ethyl]ethanamine?
(1R)-1-(2,5-dimethylfuran-3-yl)-N-[(1S)-1-[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]ethyl]ethanamine has a molecular weight of 345.44 g/mol, XLogP of 4.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(2,5-dimethylfuran-3-yl)-N-[(1S)-1-[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]ethyl]ethanamine is sourced from PubChem (CID 100684661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).