N-[7-(1,4-dioxepan-6-yl)-4-methoxy-1,3-benzothiazol-2-yl]morpholine-4-carboxamide

C18H23N3O5S — CID 11326842

IUPACN-[7-(1,4-dioxepan-6-yl)-4-methoxy-1,3-benzothiazol-2-yl]morpholine-4-carboxamide
SMILESCOc1ccc(C2COCCOC2)c2sc(NC(=O)N3CCOCC3)nc12
InChIInChI=1S/C18H23N3O5S/c1-23-14-3-2-13(12-10-25-8-9-26-11-12)16-15(14)19-17(27-16)20-18(22)21-4-6-24-7-5-21/h2-3,12H,4-11H2,1H3,(H,19,20,22)
InChIKeyVBWWBNBIWRLXNT-UHFFFAOYSA-N
MW393.47 g/mol
LogP2.30
Rot. Bonds3

About N-[7-(1,4-dioxepan-6-yl)-4-methoxy-1,3-benzothiazol-2-yl]morpholine-4-carboxamide

N-[7-(1,4-dioxepan-6-yl)-4-methoxy-1,3-benzothiazol-2-yl]morpholine-4-carboxamide (PubChem CID 11326842) has the molecular formula C18H23N3O5S and a molecular weight of 393.47 g/mol. Its IUPAC name is N-[7-(1,4-dioxepan-6-yl)-4-methoxy-1,3-benzothiazol-2-yl]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-[7-(1,4-dioxepan-6-yl)-4-methoxy-1,3-benzothiazol-2-yl]morpholine-4-carboxamide
PubChem CID11326842
Molecular FormulaC18H23N3O5S
Molecular Weight393.47 g/mol
Exact Mass393.14
IUPAC NameN-[7-(1,4-dioxepan-6-yl)-4-methoxy-1,3-benzothiazol-2-yl]morpholine-4-carboxamide
SMILESCOc1ccc(C2COCCOC2)c2sc(NC(=O)N3CCOCC3)nc12
InChIInChI=1S/C18H23N3O5S/c1-23-14-3-2-13(12-10-25-8-9-26-11-12)16-15(14)19-17(27-16)20-18(22)21-4-6-24-7-5-21/h2-3,12H,4-11H2,1H3,(H,19,20,22)
InChIKeyVBWWBNBIWRLXNT-UHFFFAOYSA-N
XLogP2.30
TPSA82.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[7-(1,4-dioxepan-6-yl)-4-methoxy-1,3-benzothiazol-2-yl]piperidine-1-carboxamide
CID 11303889
4-[4-methoxy-2-(morpholine-4-carbonylamino)-1,3-benzothiazol-7-yl]piperidine-1-carboxylic acid
CID 22719552
(2S)-N-[7-(1,4-dioxepan-6-yl)-4-methoxy-1,3-benzothiazol-2-yl]oxolane-2-carboxamide
CID 11280386
N-(4-methoxy-7-phenyl-1,3-benzothiazol-2-yl)morpholine-4-carboxamide
CID 10155956
N-[7-(1,4-dioxan-2-yl)-4-methoxy-1,3-benzothiazol-2-yl]-4-(methoxymethyl)-4-methylpiperidine-1-carboxamide
CID 86594665
4-(18F)fluoro-N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)piperidine-1-carboxamide
CID 162675230
N-[4-methoxy-7-(oxan-4-yl)-1,3-benzothiazol-2-yl]-2-(oxan-4-yl)acetamide
CID 11257802
4-hydroxy-N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-4-methylpiperidine-1-carboxamide
CID 11618368
3-[4-methoxy-7-(oxan-4-yl)-1,3-benzothiazol-2-yl]-1-methyl-1-(oxan-4-yl)urea
CID 11327203
(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
4-hydroxy-N-[4-methoxy-7-(propylamino)-1,3-benzothiazol-2-yl]-4-methylpiperidine-1-carboxamide
CID 59628488
4-hydroxy-N-[7-methoxy-4-(oxan-4-yl)-[1,3]thiazolo[5,4-c]pyridin-2-yl]piperidine-1-carboxamide
CID 142681404

Frequently Asked Questions

What is the IUPAC name of N-[7-(1,4-dioxepan-6-yl)-4-methoxy-1,3-benzothiazol-2-yl]morpholine-4-carboxamide?
The IUPAC name of N-[7-(1,4-dioxepan-6-yl)-4-methoxy-1,3-benzothiazol-2-yl]morpholine-4-carboxamide (CID 11326842) is N-[7-(1,4-dioxepan-6-yl)-4-methoxy-1,3-benzothiazol-2-yl]morpholine-4-carboxamide.
What is the SMILES notation for N-[7-(1,4-dioxepan-6-yl)-4-methoxy-1,3-benzothiazol-2-yl]morpholine-4-carboxamide?
The canonical SMILES for N-[7-(1,4-dioxepan-6-yl)-4-methoxy-1,3-benzothiazol-2-yl]morpholine-4-carboxamide is COc1ccc(C2COCCOC2)c2sc(NC(=O)N3CCOCC3)nc12.
What is the InChIKey of N-[7-(1,4-dioxepan-6-yl)-4-methoxy-1,3-benzothiazol-2-yl]morpholine-4-carboxamide?
The InChIKey is VBWWBNBIWRLXNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O5S/c1-23-14-3-2-13(12-10-25-8-9-26-11-12)16-15(14)19-17(27-16)20-18(22)21-4-6-24-7-5-21/h2-3,12H,4-11H2,1H3,(H,19,20,22).
What are the key properties of N-[7-(1,4-dioxepan-6-yl)-4-methoxy-1,3-benzothiazol-2-yl]morpholine-4-carboxamide?
N-[7-(1,4-dioxepan-6-yl)-4-methoxy-1,3-benzothiazol-2-yl]morpholine-4-carboxamide has a molecular weight of 393.47 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(1,4-dioxepan-6-yl)-4-methoxy-1,3-benzothiazol-2-yl]morpholine-4-carboxamide is sourced from PubChem (CID 11326842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).