(1R,4S)-5-[2-[3-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide

C21H22N4O2S — CID 54575189

IUPAC(1R,4S)-5-[2-[3-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide
SMILESNC(=O)N1C[C@@H]2C[C@@H]1CN2CCc1cccc(Oc2nc3ccccc3s2)c1
InChIInChI=1S/C21H22N4O2S/c22-20(26)25-13-15-11-16(25)12-24(15)9-8-14-4-3-5-17(10-14)27-21-23-18-6-1-2-7-19(18)28-21/h1-7,10,15-16H,8-9,11-13H2,(H2,22,26)/t15-,16+/m0/s1
InChIKeyNILFHOZAPKJIPP-JKSUJKDBSA-N
MW394.50 g/mol
LogP3.47
Rot. Bonds5

About (1R,4S)-5-[2-[3-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide

(1R,4S)-5-[2-[3-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 54575189) has the molecular formula C21H22N4O2S and a molecular weight of 394.50 g/mol. Its IUPAC name is (1R,4S)-5-[2-[3-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1R,4S)-5-[2-[3-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID54575189
Molecular FormulaC21H22N4O2S
Molecular Weight394.50 g/mol
Exact Mass394.15
IUPAC Name(1R,4S)-5-[2-[3-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide
SMILESNC(=O)N1C[C@@H]2C[C@@H]1CN2CCc1cccc(Oc2nc3ccccc3s2)c1
InChIInChI=1S/C21H22N4O2S/c22-20(26)25-13-15-11-16(25)12-24(15)9-8-14-4-3-5-17(10-14)27-21-23-18-6-1-2-7-19(18)28-21/h1-7,10,15-16H,8-9,11-13H2,(H2,22,26)/t15-,16+/m0/s1
InChIKeyNILFHOZAPKJIPP-JKSUJKDBSA-N
XLogP3.47
TPSA71.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R,4S)-5-[2-[3-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1R,4S)-5-[2-[3-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide (CID 54575189) is (1R,4S)-5-[2-[3-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1R,4S)-5-[2-[3-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1R,4S)-5-[2-[3-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide is NC(=O)N1C[C@@H]2C[C@@H]1CN2CCc1cccc(Oc2nc3ccccc3s2)c1.
What is the InChIKey of (1R,4S)-5-[2-[3-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is NILFHOZAPKJIPP-JKSUJKDBSA-N. The full InChI is InChI=1S/C21H22N4O2S/c22-20(26)25-13-15-11-16(25)12-24(15)9-8-14-4-3-5-17(10-14)27-21-23-18-6-1-2-7-19(18)28-21/h1-7,10,15-16H,8-9,11-13H2,(H2,22,26)/t15-,16+/m0/s1.
What are the key properties of (1R,4S)-5-[2-[3-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide?
(1R,4S)-5-[2-[3-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 394.50 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-5-[2-[3-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 54575189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).