(1S,4S)-5-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid

C20H19N3O3S — CID 143800746

IUPAC(1S,4S)-5-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)N1C[C@@H]2C[C@H]1CN2Cc1ccc(Oc2nc3ccccc3s2)cc1
InChIInChI=1S/C20H19N3O3S/c24-20(25)23-12-14-9-15(23)11-22(14)10-13-5-7-16(8-6-13)26-19-21-17-3-1-2-4-18(17)27-19/h1-8,14-15H,9-12H2,(H,24,25)/t14-,15-/m0/s1
InChIKeyOYPWUSBHNUMKRM-GJZGRUSLSA-N
MW381.46 g/mol
LogP4.03
Rot. Bonds4

About (1S,4S)-5-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid

(1S,4S)-5-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 143800746) has the molecular formula C20H19N3O3S and a molecular weight of 381.46 g/mol. Its IUPAC name is (1S,4S)-5-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,4S)-5-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID143800746
Molecular FormulaC20H19N3O3S
Molecular Weight381.46 g/mol
Exact Mass381.11
IUPAC Name(1S,4S)-5-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)N1C[C@@H]2C[C@H]1CN2Cc1ccc(Oc2nc3ccccc3s2)cc1
InChIInChI=1S/C20H19N3O3S/c24-20(25)23-12-14-9-15(23)11-22(14)10-13-5-7-16(8-6-13)26-19-21-17-3-1-2-4-18(17)27-19/h1-8,14-15H,9-12H2,(H,24,25)/t14-,15-/m0/s1
InChIKeyOYPWUSBHNUMKRM-GJZGRUSLSA-N
XLogP4.03
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (1S,4S)-5-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 67206277
(1S)-5-[[3-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide
CID 67206272
(1R,4S)-5-[[3-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide
CID 54575136
(4R)-5-[[4-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide
CID 148801355
1-[(1S,4R)-5-[[4-[(4-fluoro-1,3-benzothiazol-2-yl)oxy]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone
CID 54575599
1-[(1S,4S)-5-[[4-[(4-fluoro-1,3-benzothiazol-2-yl)oxy]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone
CID 67207468
tert-butyl (1S,4S)-5-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 67205672
(1R,4S)-5-[2-[3-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide
CID 54575189
(1S,4S)-5-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide
CID 67207002
5-[2-[4-[(5-fluoro-1,3-benzothiazol-2-yl)oxy]phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide
CID 54575866
4-[1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidin-4-yl]butanoic acid
CID 91542676
5-chloro-2-[4-[[(1S,4S)-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenoxy]-1,3-benzothiazole
CID 67207416

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-5-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1S,4S)-5-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid (CID 143800746) is (1S,4S)-5-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1S,4S)-5-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1S,4S)-5-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid is O=C(O)N1C[C@@H]2C[C@H]1CN2Cc1ccc(Oc2nc3ccccc3s2)cc1.
What is the InChIKey of (1S,4S)-5-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is OYPWUSBHNUMKRM-GJZGRUSLSA-N. The full InChI is InChI=1S/C20H19N3O3S/c24-20(25)23-12-14-9-15(23)11-22(14)10-13-5-7-16(8-6-13)26-19-21-17-3-1-2-4-18(17)27-19/h1-8,14-15H,9-12H2,(H,24,25)/t14-,15-/m0/s1.
What are the key properties of (1S,4S)-5-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid?
(1S,4S)-5-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 381.46 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-5-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 143800746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).