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

C20H20N4O2S — CID 54575136

IUPAC(1R,4S)-5-[[3-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide
SMILESNC(=O)N1C[C@@H]2C[C@@H]1CN2Cc1cccc(Oc2nc3ccccc3s2)c1
InChIInChI=1S/C20H20N4O2S/c21-19(25)24-12-14-9-15(24)11-23(14)10-13-4-3-5-16(8-13)26-20-22-17-6-1-2-7-18(17)27-20/h1-8,14-15H,9-12H2,(H2,21,25)/t14-,15+/m0/s1
InChIKeyOKFUHMCAOBOSEP-LSDHHAIUSA-N
MW380.47 g/mol
LogP3.43
Rot. Bonds4

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

(1R,4S)-5-[[3-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 54575136) has the molecular formula C20H20N4O2S and a molecular weight of 380.47 g/mol. Its IUPAC name is (1R,4S)-5-[[3-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1R,4S)-5-[[3-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID54575136
Molecular FormulaC20H20N4O2S
Molecular Weight380.47 g/mol
Exact Mass380.13
IUPAC Name(1R,4S)-5-[[3-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide
SMILESNC(=O)N1C[C@@H]2C[C@@H]1CN2Cc1cccc(Oc2nc3ccccc3s2)c1
InChIInChI=1S/C20H20N4O2S/c21-19(25)24-12-14-9-15(24)11-23(14)10-13-4-3-5-16(8-13)26-20-22-17-6-1-2-7-18(17)27-20/h1-8,14-15H,9-12H2,(H2,21,25)/t14-,15+/m0/s1
InChIKeyOKFUHMCAOBOSEP-LSDHHAIUSA-N
XLogP3.43
TPSA71.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R,4S)-5-[[3-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1R,4S)-5-[[3-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide (CID 54575136) is (1R,4S)-5-[[3-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1R,4S)-5-[[3-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1R,4S)-5-[[3-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide is NC(=O)N1C[C@@H]2C[C@@H]1CN2Cc1cccc(Oc2nc3ccccc3s2)c1.
What is the InChIKey of (1R,4S)-5-[[3-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is OKFUHMCAOBOSEP-LSDHHAIUSA-N. The full InChI is InChI=1S/C20H20N4O2S/c21-19(25)24-12-14-9-15(24)11-23(14)10-13-4-3-5-16(8-13)26-20-22-17-6-1-2-7-18(17)27-20/h1-8,14-15H,9-12H2,(H2,21,25)/t14-,15+/m0/s1.
What are the key properties of (1R,4S)-5-[[3-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide?
(1R,4S)-5-[[3-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 380.47 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-5-[[3-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 54575136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).