5-[5-[4-[(2R,3R)-2-amino-3-hydroxybutoxy]-2-chloro-5-fluorophenyl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile

C22H22ClFN4O3S — CID 46929130

IUPAC5-[5-[4-[(2R,3R)-2-amino-3-hydroxybutoxy]-2-chloro-5-fluorophenyl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile
SMILESCC(C)Oc1ccc(-c2nnc(-c3cc(F)c(OC[C@@H](N)[C@@H](C)O)cc3Cl)s2)cc1C#N
InChIInChI=1S/C22H22ClFN4O3S/c1-11(2)31-19-5-4-13(6-14(19)9-25)21-27-28-22(32-21)15-7-17(24)20(8-16(15)23)30-10-18(26)12(3)29/h4-8,11-12,18,29H,10,26H2,1-3H3/t12-,18-/m1/s1
InChIKeyGSFNHHSGRRGMPG-KZULUSFZSA-N
MW476.96 g/mol
LogP4.41
Rot. Bonds8

About 5-[5-[4-[(2R,3R)-2-amino-3-hydroxybutoxy]-2-chloro-5-fluorophenyl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile

5-[5-[4-[(2R,3R)-2-amino-3-hydroxybutoxy]-2-chloro-5-fluorophenyl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile (PubChem CID 46929130) has the molecular formula C22H22ClFN4O3S and a molecular weight of 476.96 g/mol. Its IUPAC name is 5-[5-[4-[(2R,3R)-2-amino-3-hydroxybutoxy]-2-chloro-5-fluorophenyl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile.

Molecular Properties

Compound Name5-[5-[4-[(2R,3R)-2-amino-3-hydroxybutoxy]-2-chloro-5-fluorophenyl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile
PubChem CID46929130
Molecular FormulaC22H22ClFN4O3S
Molecular Weight476.96 g/mol
Exact Mass476.11
IUPAC Name5-[5-[4-[(2R,3R)-2-amino-3-hydroxybutoxy]-2-chloro-5-fluorophenyl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile
SMILESCC(C)Oc1ccc(-c2nnc(-c3cc(F)c(OC[C@@H](N)[C@@H](C)O)cc3Cl)s2)cc1C#N
InChIInChI=1S/C22H22ClFN4O3S/c1-11(2)31-19-5-4-13(6-14(19)9-25)21-27-28-22(32-21)15-7-17(24)20(8-16(15)23)30-10-18(26)12(3)29/h4-8,11-12,18,29H,10,26H2,1-3H3/t12-,18-/m1/s1
InChIKeyGSFNHHSGRRGMPG-KZULUSFZSA-N
XLogP4.41
TPSA114.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.96
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[4-[(2R,3R)-2-amino-3-hydroxybutoxy]-2-chloro-5-fluorophenyl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile?
The IUPAC name of 5-[5-[4-[(2R,3R)-2-amino-3-hydroxybutoxy]-2-chloro-5-fluorophenyl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile (CID 46929130) is 5-[5-[4-[(2R,3R)-2-amino-3-hydroxybutoxy]-2-chloro-5-fluorophenyl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile.
What is the SMILES notation for 5-[5-[4-[(2R,3R)-2-amino-3-hydroxybutoxy]-2-chloro-5-fluorophenyl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile?
The canonical SMILES for 5-[5-[4-[(2R,3R)-2-amino-3-hydroxybutoxy]-2-chloro-5-fluorophenyl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile is CC(C)Oc1ccc(-c2nnc(-c3cc(F)c(OC[C@@H](N)[C@@H](C)O)cc3Cl)s2)cc1C#N.
What is the InChIKey of 5-[5-[4-[(2R,3R)-2-amino-3-hydroxybutoxy]-2-chloro-5-fluorophenyl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile?
The InChIKey is GSFNHHSGRRGMPG-KZULUSFZSA-N. The full InChI is InChI=1S/C22H22ClFN4O3S/c1-11(2)31-19-5-4-13(6-14(19)9-25)21-27-28-22(32-21)15-7-17(24)20(8-16(15)23)30-10-18(26)12(3)29/h4-8,11-12,18,29H,10,26H2,1-3H3/t12-,18-/m1/s1.
What are the key properties of 5-[5-[4-[(2R,3R)-2-amino-3-hydroxybutoxy]-2-chloro-5-fluorophenyl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile?
5-[5-[4-[(2R,3R)-2-amino-3-hydroxybutoxy]-2-chloro-5-fluorophenyl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile has a molecular weight of 476.96 g/mol, XLogP of 4.41, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[4-[(2R,3R)-2-amino-3-hydroxybutoxy]-2-chloro-5-fluorophenyl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile is sourced from PubChem (CID 46929130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).