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

C19H25N3O4S — CID 11303889

IUPACN-[7-(1,4-dioxepan-6-yl)-4-methoxy-1,3-benzothiazol-2-yl]piperidine-1-carboxamide
SMILESCOc1ccc(C2COCCOC2)c2sc(NC(=O)N3CCCCC3)nc12
InChIInChI=1S/C19H25N3O4S/c1-24-15-6-5-14(13-11-25-9-10-26-12-13)17-16(15)20-18(27-17)21-19(23)22-7-3-2-4-8-22/h5-6,13H,2-4,7-12H2,1H3,(H,20,21,23)
InChIKeyVMMYWQUEDZFYJF-UHFFFAOYSA-N
MW391.49 g/mol
LogP3.45
Rot. Bonds3

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

N-[7-(1,4-dioxepan-6-yl)-4-methoxy-1,3-benzothiazol-2-yl]piperidine-1-carboxamide (PubChem CID 11303889) has the molecular formula C19H25N3O4S and a molecular weight of 391.49 g/mol. Its IUPAC name is N-[7-(1,4-dioxepan-6-yl)-4-methoxy-1,3-benzothiazol-2-yl]piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[7-(1,4-dioxepan-6-yl)-4-methoxy-1,3-benzothiazol-2-yl]piperidine-1-carboxamide
PubChem CID11303889
Molecular FormulaC19H25N3O4S
Molecular Weight391.49 g/mol
Exact Mass391.16
IUPAC NameN-[7-(1,4-dioxepan-6-yl)-4-methoxy-1,3-benzothiazol-2-yl]piperidine-1-carboxamide
SMILESCOc1ccc(C2COCCOC2)c2sc(NC(=O)N3CCCCC3)nc12
InChIInChI=1S/C19H25N3O4S/c1-24-15-6-5-14(13-11-25-9-10-26-12-13)17-16(15)20-18(27-17)21-19(23)22-7-3-2-4-8-22/h5-6,13H,2-4,7-12H2,1H3,(H,20,21,23)
InChIKeyVMMYWQUEDZFYJF-UHFFFAOYSA-N
XLogP3.45
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[7-(1,4-dioxepan-6-yl)-4-methoxy-1,3-benzothiazol-2-yl]morpholine-4-carboxamide
CID 11326842
(2S)-N-[7-(1,4-dioxepan-6-yl)-4-methoxy-1,3-benzothiazol-2-yl]oxolane-2-carboxamide
CID 11280386
4-[4-methoxy-2-(morpholine-4-carbonylamino)-1,3-benzothiazol-7-yl]piperidine-1-carboxylic acid
CID 22719552
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-phenyl-1,3-benzothiazol-2-yl)morpholine-4-carboxamide
CID 10155956
(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
1-N-(4-methoxy-1,3-benzothiazol-2-yl)piperidine-1,4-dicarboxamide
CID 56808850
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-(propylamino)-1,3-benzothiazol-2-yl]-4-methylpiperidine-1-carboxamide
CID 59628488
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

Frequently Asked Questions

What is the IUPAC name of N-[7-(1,4-dioxepan-6-yl)-4-methoxy-1,3-benzothiazol-2-yl]piperidine-1-carboxamide?
The IUPAC name of N-[7-(1,4-dioxepan-6-yl)-4-methoxy-1,3-benzothiazol-2-yl]piperidine-1-carboxamide (CID 11303889) is N-[7-(1,4-dioxepan-6-yl)-4-methoxy-1,3-benzothiazol-2-yl]piperidine-1-carboxamide.
What is the SMILES notation for N-[7-(1,4-dioxepan-6-yl)-4-methoxy-1,3-benzothiazol-2-yl]piperidine-1-carboxamide?
The canonical SMILES for N-[7-(1,4-dioxepan-6-yl)-4-methoxy-1,3-benzothiazol-2-yl]piperidine-1-carboxamide is COc1ccc(C2COCCOC2)c2sc(NC(=O)N3CCCCC3)nc12.
What is the InChIKey of N-[7-(1,4-dioxepan-6-yl)-4-methoxy-1,3-benzothiazol-2-yl]piperidine-1-carboxamide?
The InChIKey is VMMYWQUEDZFYJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O4S/c1-24-15-6-5-14(13-11-25-9-10-26-12-13)17-16(15)20-18(27-17)21-19(23)22-7-3-2-4-8-22/h5-6,13H,2-4,7-12H2,1H3,(H,20,21,23).
What are the key properties of N-[7-(1,4-dioxepan-6-yl)-4-methoxy-1,3-benzothiazol-2-yl]piperidine-1-carboxamide?
N-[7-(1,4-dioxepan-6-yl)-4-methoxy-1,3-benzothiazol-2-yl]piperidine-1-carboxamide has a molecular weight of 391.49 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 6 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]piperidine-1-carboxamide is sourced from PubChem (CID 11303889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).