(1S,4S)-N-[7-(1,4-dioxan-2-yl)-4-methoxy-1,3-benzothiazol-2-yl]-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxamide

C18H21N3O5S — CID 86594658

IUPAC(1S,4S)-N-[7-(1,4-dioxan-2-yl)-4-methoxy-1,3-benzothiazol-2-yl]-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxamide
SMILESCOc1ccc(C2COCCO2)c2sc(NC(=O)N3C[C@@H]4C[C@H]3CO4)nc12
InChIInChI=1S/C18H21N3O5S/c1-23-13-3-2-12(14-9-24-4-5-25-14)16-15(13)19-17(27-16)20-18(22)21-7-11-6-10(21)8-26-11/h2-3,10-11,14H,4-9H2,1H3,(H,19,20,22)/t10-,11-,14?/m0/s1
InChIKeyPZSPLYPBTJNKGL-RFMBEDMFSA-N
MW391.45 g/mol
LogP2.40
Rot. Bonds3

About (1S,4S)-N-[7-(1,4-dioxan-2-yl)-4-methoxy-1,3-benzothiazol-2-yl]-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxamide

(1S,4S)-N-[7-(1,4-dioxan-2-yl)-4-methoxy-1,3-benzothiazol-2-yl]-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxamide (PubChem CID 86594658) has the molecular formula C18H21N3O5S and a molecular weight of 391.45 g/mol. Its IUPAC name is (1S,4S)-N-[7-(1,4-dioxan-2-yl)-4-methoxy-1,3-benzothiazol-2-yl]-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxamide.

Molecular Properties

Compound Name(1S,4S)-N-[7-(1,4-dioxan-2-yl)-4-methoxy-1,3-benzothiazol-2-yl]-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxamide
PubChem CID86594658
Molecular FormulaC18H21N3O5S
Molecular Weight391.45 g/mol
Exact Mass391.12
IUPAC Name(1S,4S)-N-[7-(1,4-dioxan-2-yl)-4-methoxy-1,3-benzothiazol-2-yl]-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxamide
SMILESCOc1ccc(C2COCCO2)c2sc(NC(=O)N3C[C@@H]4C[C@H]3CO4)nc12
InChIInChI=1S/C18H21N3O5S/c1-23-13-3-2-12(14-9-24-4-5-25-14)16-15(13)19-17(27-16)20-18(22)21-7-11-6-10(21)8-26-11/h2-3,10-11,14H,4-9H2,1H3,(H,19,20,22)/t10-,11-,14?/m0/s1
InChIKeyPZSPLYPBTJNKGL-RFMBEDMFSA-N
XLogP2.40
TPSA82.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1S,4S)-N-[7-(1,4-dioxan-2-yl)-4-methoxy-1,3-benzothiazol-2-yl]-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxamide with MolForge

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Related Compounds

N-[7-(1,4-dioxan-2-yl)-4-methoxy-1,3-benzothiazol-2-yl]-4-(methoxymethyl)-4-methylpiperidine-1-carboxamide
CID 86594665
N-[7-(1,4-dioxan-2-yl)-4-methoxy-1,3-benzothiazol-2-yl]-2-pyridin-2-ylacetamide
CID 22507694
N-[7-(1,4-dioxan-2-yl)-4-methoxy-1,3-benzothiazol-2-yl]-3-fluorobenzamide
CID 22507764
N-[7-(1,4-dioxepan-6-yl)-4-methoxy-1,3-benzothiazol-2-yl]morpholine-4-carboxamide
CID 11326842
N-[7-(1,4-dioxepan-6-yl)-4-methoxy-1,3-benzothiazol-2-yl]piperidine-1-carboxamide
CID 11303889
(2S)-N-[7-(1,4-dioxepan-6-yl)-4-methoxy-1,3-benzothiazol-2-yl]oxolane-2-carboxamide
CID 11280386
4-fluoro-N-[4-methoxy-7-(oxan-2-yl)-1,3-benzothiazol-2-yl]benzamide
CID 10172774
4-[4-methoxy-2-(morpholine-4-carbonylamino)-1,3-benzothiazol-7-yl]piperidine-1-carboxylic acid
CID 22719552
N-[4-methoxy-7-(oxan-4-yl)-1,3-benzothiazol-2-yl]-2-(oxan-4-yl)acetamide
CID 11257802
4-methoxy-7-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-1,3-benzothiazol-2-amine
CID 21303401
3-[4-methoxy-7-(oxan-4-yl)-1,3-benzothiazol-2-yl]-1-methyl-1-(oxan-4-yl)urea
CID 11327203
4-(18F)fluoro-N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)piperidine-1-carboxamide
CID 162675230

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-N-[7-(1,4-dioxan-2-yl)-4-methoxy-1,3-benzothiazol-2-yl]-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxamide?
The IUPAC name of (1S,4S)-N-[7-(1,4-dioxan-2-yl)-4-methoxy-1,3-benzothiazol-2-yl]-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxamide (CID 86594658) is (1S,4S)-N-[7-(1,4-dioxan-2-yl)-4-methoxy-1,3-benzothiazol-2-yl]-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxamide.
What is the SMILES notation for (1S,4S)-N-[7-(1,4-dioxan-2-yl)-4-methoxy-1,3-benzothiazol-2-yl]-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxamide?
The canonical SMILES for (1S,4S)-N-[7-(1,4-dioxan-2-yl)-4-methoxy-1,3-benzothiazol-2-yl]-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxamide is COc1ccc(C2COCCO2)c2sc(NC(=O)N3C[C@@H]4C[C@H]3CO4)nc12.
What is the InChIKey of (1S,4S)-N-[7-(1,4-dioxan-2-yl)-4-methoxy-1,3-benzothiazol-2-yl]-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxamide?
The InChIKey is PZSPLYPBTJNKGL-RFMBEDMFSA-N. The full InChI is InChI=1S/C18H21N3O5S/c1-23-13-3-2-12(14-9-24-4-5-25-14)16-15(13)19-17(27-16)20-18(22)21-7-11-6-10(21)8-26-11/h2-3,10-11,14H,4-9H2,1H3,(H,19,20,22)/t10-,11-,14?/m0/s1.
What are the key properties of (1S,4S)-N-[7-(1,4-dioxan-2-yl)-4-methoxy-1,3-benzothiazol-2-yl]-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxamide?
(1S,4S)-N-[7-(1,4-dioxan-2-yl)-4-methoxy-1,3-benzothiazol-2-yl]-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxamide has a molecular weight of 391.45 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-N-[7-(1,4-dioxan-2-yl)-4-methoxy-1,3-benzothiazol-2-yl]-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxamide is sourced from PubChem (CID 86594658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).