N-[7-(1,4-dioxan-2-yl)-4-methoxy-1,3-benzothiazol-2-yl]-4-(methoxymethyl)-4-methylpiperidine-1-carboxamide

C21H29N3O5S — CID 86594665

IUPACN-[7-(1,4-dioxan-2-yl)-4-methoxy-1,3-benzothiazol-2-yl]-4-(methoxymethyl)-4-methylpiperidine-1-carboxamide
SMILESCOCC1(C)CCN(C(=O)Nc2nc3c(OC)ccc(C4COCCO4)c3s2)CC1
InChIInChI=1S/C21H29N3O5S/c1-21(13-26-2)6-8-24(9-7-21)20(25)23-19-22-17-15(27-3)5-4-14(18(17)30-19)16-12-28-10-11-29-16/h4-5,16H,6-13H2,1-3H3,(H,22,23,25)
InChIKeyGABSYBBPLILXKO-UHFFFAOYSA-N
MW435.55 g/mol
LogP3.67
Rot. Bonds5

About N-[7-(1,4-dioxan-2-yl)-4-methoxy-1,3-benzothiazol-2-yl]-4-(methoxymethyl)-4-methylpiperidine-1-carboxamide

N-[7-(1,4-dioxan-2-yl)-4-methoxy-1,3-benzothiazol-2-yl]-4-(methoxymethyl)-4-methylpiperidine-1-carboxamide (PubChem CID 86594665) has the molecular formula C21H29N3O5S and a molecular weight of 435.55 g/mol. Its IUPAC name is N-[7-(1,4-dioxan-2-yl)-4-methoxy-1,3-benzothiazol-2-yl]-4-(methoxymethyl)-4-methylpiperidine-1-carboxamide.

Molecular Properties

Compound NameN-[7-(1,4-dioxan-2-yl)-4-methoxy-1,3-benzothiazol-2-yl]-4-(methoxymethyl)-4-methylpiperidine-1-carboxamide
PubChem CID86594665
Molecular FormulaC21H29N3O5S
Molecular Weight435.55 g/mol
Exact Mass435.18
IUPAC NameN-[7-(1,4-dioxan-2-yl)-4-methoxy-1,3-benzothiazol-2-yl]-4-(methoxymethyl)-4-methylpiperidine-1-carboxamide
SMILESCOCC1(C)CCN(C(=O)Nc2nc3c(OC)ccc(C4COCCO4)c3s2)CC1
InChIInChI=1S/C21H29N3O5S/c1-21(13-26-2)6-8-24(9-7-21)20(25)23-19-22-17-15(27-3)5-4-14(18(17)30-19)16-12-28-10-11-29-16/h4-5,16H,6-13H2,1-3H3,(H,22,23,25)
InChIKeyGABSYBBPLILXKO-UHFFFAOYSA-N
XLogP3.67
TPSA82.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 53.67
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]morpholine-4-carboxamide
CID 11326842
N-[7-(1,4-dioxepan-6-yl)-4-methoxy-1,3-benzothiazol-2-yl]piperidine-1-carboxamide
CID 11303889
(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
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
4-[4-methoxy-2-(morpholine-4-carbonylamino)-1,3-benzothiazol-7-yl]piperidine-1-carboxylic acid
CID 22719552
4-hydroxy-N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-4-methylpiperidine-1-carboxamide
CID 11618368
4-hydroxy-N-[4-methoxy-7-(propylamino)-1,3-benzothiazol-2-yl]-4-methylpiperidine-1-carboxamide
CID 59628488
(2S)-N-[7-(1,4-dioxepan-6-yl)-4-methoxy-1,3-benzothiazol-2-yl]oxolane-2-carboxamide
CID 11280386
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
N-[4-methoxy-7-(oxan-4-yl)-1,3-benzothiazol-2-yl]-2-(oxan-4-yl)acetamide
CID 11257802

Frequently Asked Questions

What is the IUPAC name of N-[7-(1,4-dioxan-2-yl)-4-methoxy-1,3-benzothiazol-2-yl]-4-(methoxymethyl)-4-methylpiperidine-1-carboxamide?
The IUPAC name of N-[7-(1,4-dioxan-2-yl)-4-methoxy-1,3-benzothiazol-2-yl]-4-(methoxymethyl)-4-methylpiperidine-1-carboxamide (CID 86594665) is N-[7-(1,4-dioxan-2-yl)-4-methoxy-1,3-benzothiazol-2-yl]-4-(methoxymethyl)-4-methylpiperidine-1-carboxamide.
What is the SMILES notation for N-[7-(1,4-dioxan-2-yl)-4-methoxy-1,3-benzothiazol-2-yl]-4-(methoxymethyl)-4-methylpiperidine-1-carboxamide?
The canonical SMILES for N-[7-(1,4-dioxan-2-yl)-4-methoxy-1,3-benzothiazol-2-yl]-4-(methoxymethyl)-4-methylpiperidine-1-carboxamide is COCC1(C)CCN(C(=O)Nc2nc3c(OC)ccc(C4COCCO4)c3s2)CC1.
What is the InChIKey of N-[7-(1,4-dioxan-2-yl)-4-methoxy-1,3-benzothiazol-2-yl]-4-(methoxymethyl)-4-methylpiperidine-1-carboxamide?
The InChIKey is GABSYBBPLILXKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O5S/c1-21(13-26-2)6-8-24(9-7-21)20(25)23-19-22-17-15(27-3)5-4-14(18(17)30-19)16-12-28-10-11-29-16/h4-5,16H,6-13H2,1-3H3,(H,22,23,25).
What are the key properties of N-[7-(1,4-dioxan-2-yl)-4-methoxy-1,3-benzothiazol-2-yl]-4-(methoxymethyl)-4-methylpiperidine-1-carboxamide?
N-[7-(1,4-dioxan-2-yl)-4-methoxy-1,3-benzothiazol-2-yl]-4-(methoxymethyl)-4-methylpiperidine-1-carboxamide has a molecular weight of 435.55 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(1,4-dioxan-2-yl)-4-methoxy-1,3-benzothiazol-2-yl]-4-(methoxymethyl)-4-methylpiperidine-1-carboxamide is sourced from PubChem (CID 86594665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).