5-[5-[4-[(2S)-2-amino-3-hydroxypropoxy]-2-chloro-5-fluorophenyl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzamide

C21H22ClFN4O4S — CID 67543771

IUPAC5-[5-[4-[(2S)-2-amino-3-hydroxypropoxy]-2-chloro-5-fluorophenyl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzamide
SMILESCC(C)Oc1ccc(-c2nnc(-c3cc(F)c(OC[C@@H](N)CO)cc3Cl)s2)cc1C(N)=O
InChIInChI=1S/C21H22ClFN4O4S/c1-10(2)31-17-4-3-11(5-14(17)19(25)29)20-26-27-21(32-20)13-6-16(23)18(7-15(13)22)30-9-12(24)8-28/h3-7,10,12,28H,8-9,24H2,1-2H3,(H2,25,29)/t12-/m0/s1
InChIKeyCLYZEYZBNHXEFI-LBPRGKRZSA-N
MW480.95 g/mol
LogP3.25
Rot. Bonds9

About 5-[5-[4-[(2S)-2-amino-3-hydroxypropoxy]-2-chloro-5-fluorophenyl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzamide

5-[5-[4-[(2S)-2-amino-3-hydroxypropoxy]-2-chloro-5-fluorophenyl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzamide (PubChem CID 67543771) has the molecular formula C21H22ClFN4O4S and a molecular weight of 480.95 g/mol. Its IUPAC name is 5-[5-[4-[(2S)-2-amino-3-hydroxypropoxy]-2-chloro-5-fluorophenyl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzamide.

Molecular Properties

Compound Name5-[5-[4-[(2S)-2-amino-3-hydroxypropoxy]-2-chloro-5-fluorophenyl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzamide
PubChem CID67543771
Molecular FormulaC21H22ClFN4O4S
Molecular Weight480.95 g/mol
Exact Mass480.10
IUPAC Name5-[5-[4-[(2S)-2-amino-3-hydroxypropoxy]-2-chloro-5-fluorophenyl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzamide
SMILESCC(C)Oc1ccc(-c2nnc(-c3cc(F)c(OC[C@@H](N)CO)cc3Cl)s2)cc1C(N)=O
InChIInChI=1S/C21H22ClFN4O4S/c1-10(2)31-17-4-3-11(5-14(17)19(25)29)20-26-27-21(32-20)13-6-16(23)18(7-15(13)22)30-9-12(24)8-28/h3-7,10,12,28H,8-9,24H2,1-2H3,(H2,25,29)/t12-/m0/s1
InChIKeyCLYZEYZBNHXEFI-LBPRGKRZSA-N
XLogP3.25
TPSA133.58 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.95
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[4-[(2S)-2-amino-3-hydroxypropoxy]-2-chloro-5-fluorophenyl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzamide?
The IUPAC name of 5-[5-[4-[(2S)-2-amino-3-hydroxypropoxy]-2-chloro-5-fluorophenyl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzamide (CID 67543771) is 5-[5-[4-[(2S)-2-amino-3-hydroxypropoxy]-2-chloro-5-fluorophenyl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzamide.
What is the SMILES notation for 5-[5-[4-[(2S)-2-amino-3-hydroxypropoxy]-2-chloro-5-fluorophenyl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzamide?
The canonical SMILES for 5-[5-[4-[(2S)-2-amino-3-hydroxypropoxy]-2-chloro-5-fluorophenyl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzamide is CC(C)Oc1ccc(-c2nnc(-c3cc(F)c(OC[C@@H](N)CO)cc3Cl)s2)cc1C(N)=O.
What is the InChIKey of 5-[5-[4-[(2S)-2-amino-3-hydroxypropoxy]-2-chloro-5-fluorophenyl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzamide?
The InChIKey is CLYZEYZBNHXEFI-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H22ClFN4O4S/c1-10(2)31-17-4-3-11(5-14(17)19(25)29)20-26-27-21(32-20)13-6-16(23)18(7-15(13)22)30-9-12(24)8-28/h3-7,10,12,28H,8-9,24H2,1-2H3,(H2,25,29)/t12-/m0/s1.
What are the key properties of 5-[5-[4-[(2S)-2-amino-3-hydroxypropoxy]-2-chloro-5-fluorophenyl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzamide?
5-[5-[4-[(2S)-2-amino-3-hydroxypropoxy]-2-chloro-5-fluorophenyl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzamide has a molecular weight of 480.95 g/mol, XLogP of 3.25, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[4-[(2S)-2-amino-3-hydroxypropoxy]-2-chloro-5-fluorophenyl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzamide is sourced from PubChem (CID 67543771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).