2-amino-1-[(1R,5S)-3-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-3,8-diazabicyclo[3.2.1]octan-1-yl]ethanone

C22H24N4O2S — CID 91425459

IUPAC2-amino-1-[(1R,5S)-3-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-3,8-diazabicyclo[3.2.1]octan-1-yl]ethanone
SMILESNCC(=O)[C@@]12CC[C@@H](CN(Cc3ccc(Oc4nc5ccccc5s4)cc3)C1)N2
InChIInChI=1S/C22H24N4O2S/c23-11-20(27)22-10-9-16(25-22)13-26(14-22)12-15-5-7-17(8-6-15)28-21-24-18-3-1-2-4-19(18)29-21/h1-8,16,25H,9-14,23H2/t16-,22+/m0/s1
InChIKeyYIFONUCTSUKRPX-KSFYIVLOSA-N
MW408.53 g/mol
LogP2.92
Rot. Bonds6

About 2-amino-1-[(1R,5S)-3-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-3,8-diazabicyclo[3.2.1]octan-1-yl]ethanone

2-amino-1-[(1R,5S)-3-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-3,8-diazabicyclo[3.2.1]octan-1-yl]ethanone (PubChem CID 91425459) has the molecular formula C22H24N4O2S and a molecular weight of 408.53 g/mol. Its IUPAC name is 2-amino-1-[(1R,5S)-3-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-3,8-diazabicyclo[3.2.1]octan-1-yl]ethanone.

Molecular Properties

Compound Name2-amino-1-[(1R,5S)-3-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-3,8-diazabicyclo[3.2.1]octan-1-yl]ethanone
PubChem CID91425459
Molecular FormulaC22H24N4O2S
Molecular Weight408.53 g/mol
Exact Mass408.16
IUPAC Name2-amino-1-[(1R,5S)-3-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-3,8-diazabicyclo[3.2.1]octan-1-yl]ethanone
SMILESNCC(=O)[C@@]12CC[C@@H](CN(Cc3ccc(Oc4nc5ccccc5s4)cc3)C1)N2
InChIInChI=1S/C22H24N4O2S/c23-11-20(27)22-10-9-16(25-22)13-26(14-22)12-15-5-7-17(8-6-15)28-21-24-18-3-1-2-4-19(18)29-21/h1-8,16,25H,9-14,23H2/t16-,22+/m0/s1
InChIKeyYIFONUCTSUKRPX-KSFYIVLOSA-N
XLogP2.92
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-amino-1-[(1R,5S)-3-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-3,8-diazabicyclo[3.2.1]octan-1-yl]ethanone with MolForge

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Related Compounds

1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidine-4-carboxamide;dihydrochloride
CID 69147289
1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidin-4-amine
CID 11279222
ethyl N-[1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidin-4-yl]carbamate
CID 59989101
1-[5-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]ethanone
CID 42599340
4-[1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidin-4-yl]butanoic acid
CID 91542676
[1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidin-4-yl]methylcarbamic acid;cyclobutanamine
CID 69154975
3-[1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidin-4-yl]-1,1-dimethylurea
CID 59989169
2-[4-[(4-methylsulfinylpiperazin-1-yl)methyl]phenoxy]-1,3-benzothiazole
CID 142996899
2-[4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenoxy]-1,3-benzothiazole
CID 91258771
[2-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[(2R)-oxolan-2-yl]methanone
CID 42599827
(1S,4S)-5-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
CID 143800746
2-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbaldehyde;1,1,1-trifluoropropane
CID 143800734

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[(1R,5S)-3-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-3,8-diazabicyclo[3.2.1]octan-1-yl]ethanone?
The IUPAC name of 2-amino-1-[(1R,5S)-3-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-3,8-diazabicyclo[3.2.1]octan-1-yl]ethanone (CID 91425459) is 2-amino-1-[(1R,5S)-3-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-3,8-diazabicyclo[3.2.1]octan-1-yl]ethanone.
What is the SMILES notation for 2-amino-1-[(1R,5S)-3-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-3,8-diazabicyclo[3.2.1]octan-1-yl]ethanone?
The canonical SMILES for 2-amino-1-[(1R,5S)-3-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-3,8-diazabicyclo[3.2.1]octan-1-yl]ethanone is NCC(=O)[C@@]12CC[C@@H](CN(Cc3ccc(Oc4nc5ccccc5s4)cc3)C1)N2.
What is the InChIKey of 2-amino-1-[(1R,5S)-3-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-3,8-diazabicyclo[3.2.1]octan-1-yl]ethanone?
The InChIKey is YIFONUCTSUKRPX-KSFYIVLOSA-N. The full InChI is InChI=1S/C22H24N4O2S/c23-11-20(27)22-10-9-16(25-22)13-26(14-22)12-15-5-7-17(8-6-15)28-21-24-18-3-1-2-4-19(18)29-21/h1-8,16,25H,9-14,23H2/t16-,22+/m0/s1.
What are the key properties of 2-amino-1-[(1R,5S)-3-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-3,8-diazabicyclo[3.2.1]octan-1-yl]ethanone?
2-amino-1-[(1R,5S)-3-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-3,8-diazabicyclo[3.2.1]octan-1-yl]ethanone has a molecular weight of 408.53 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[(1R,5S)-3-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-3,8-diazabicyclo[3.2.1]octan-1-yl]ethanone is sourced from PubChem (CID 91425459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).