1-[(1S,5R)-9-(1,3-benzothiazol-2-ylmethyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-2-morpholin-4-ylethanone

C21H28N4O3S — CID 169414025

IUPAC1-[(1S,5R)-9-(1,3-benzothiazol-2-ylmethyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-2-morpholin-4-ylethanone
SMILESO=C(CN1CCOCC1)N1C[C@@H]2COC[C@H](C1)N(Cc1nc3ccccc3s1)C2
InChIInChI=1S/C21H28N4O3S/c26-21(13-23-5-7-27-8-6-23)25-10-16-9-24(17(11-25)15-28-14-16)12-20-22-18-3-1-2-4-19(18)29-20/h1-4,16-17H,5-15H2/t16-,17+/m1/s1
InChIKeyDRHWUTRBOQJDPL-SJORKVTESA-N
MW416.55 g/mol
LogP1.29
Rot. Bonds4

About 1-[(1S,5R)-9-(1,3-benzothiazol-2-ylmethyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-2-morpholin-4-ylethanone

1-[(1S,5R)-9-(1,3-benzothiazol-2-ylmethyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-2-morpholin-4-ylethanone (PubChem CID 169414025) has the molecular formula C21H28N4O3S and a molecular weight of 416.55 g/mol. Its IUPAC name is 1-[(1S,5R)-9-(1,3-benzothiazol-2-ylmethyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-2-morpholin-4-ylethanone.

Molecular Properties

Compound Name1-[(1S,5R)-9-(1,3-benzothiazol-2-ylmethyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-2-morpholin-4-ylethanone
PubChem CID169414025
Molecular FormulaC21H28N4O3S
Molecular Weight416.55 g/mol
Exact Mass416.19
IUPAC Name1-[(1S,5R)-9-(1,3-benzothiazol-2-ylmethyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-2-morpholin-4-ylethanone
SMILESO=C(CN1CCOCC1)N1C[C@@H]2COC[C@H](C1)N(Cc1nc3ccccc3s1)C2
InChIInChI=1S/C21H28N4O3S/c26-21(13-23-5-7-27-8-6-23)25-10-16-9-24(17(11-25)15-28-14-16)12-20-22-18-3-1-2-4-19(18)29-20/h1-4,16-17H,5-15H2/t16-,17+/m1/s1
InChIKeyDRHWUTRBOQJDPL-SJORKVTESA-N
XLogP1.29
TPSA58.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.55
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[(1S,5R)-9-(1,3-benzothiazol-2-ylmethyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-2-morpholin-4-ylethanone with MolForge

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Related Compounds

1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-morpholin-4-ylethanone
CID 72897982
3-[2-[(1S,5R)-9-[(5-ethylthiophen-2-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-2-oxoethyl]-1,3-oxazolidin-2-one
CID 137337244
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-[(2R)-1,4-dioxan-2-yl]methanone
CID 94164485
2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethanone
CID 8693532
(1S,5R)-7-[4-(1,3-benzothiazol-2-yl)butanoyl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 155912474
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]ethanone
CID 9238411
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]ethanone
CID 135113258
ethyl 1-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]acetyl]piperidine-4-carboxylate
CID 112769549
3-(1,3-benzothiazol-2-yl)-1-[4-(morpholine-4-carbonyl)piperidin-1-yl]propan-1-one
CID 17495119
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
CID 9206239
1-(1,3-benzothiazol-2-ylmethyl)piperidine-4-carboxylic acid
CID 18526453
4-(1,3-benzothiazol-2-ylmethyl)thiomorpholine-3-carboxylic acid
CID 82908778

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5R)-9-(1,3-benzothiazol-2-ylmethyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-2-morpholin-4-ylethanone?
The IUPAC name of 1-[(1S,5R)-9-(1,3-benzothiazol-2-ylmethyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-2-morpholin-4-ylethanone (CID 169414025) is 1-[(1S,5R)-9-(1,3-benzothiazol-2-ylmethyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-2-morpholin-4-ylethanone.
What is the SMILES notation for 1-[(1S,5R)-9-(1,3-benzothiazol-2-ylmethyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-2-morpholin-4-ylethanone?
The canonical SMILES for 1-[(1S,5R)-9-(1,3-benzothiazol-2-ylmethyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-2-morpholin-4-ylethanone is O=C(CN1CCOCC1)N1C[C@@H]2COC[C@H](C1)N(Cc1nc3ccccc3s1)C2.
What is the InChIKey of 1-[(1S,5R)-9-(1,3-benzothiazol-2-ylmethyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-2-morpholin-4-ylethanone?
The InChIKey is DRHWUTRBOQJDPL-SJORKVTESA-N. The full InChI is InChI=1S/C21H28N4O3S/c26-21(13-23-5-7-27-8-6-23)25-10-16-9-24(17(11-25)15-28-14-16)12-20-22-18-3-1-2-4-19(18)29-20/h1-4,16-17H,5-15H2/t16-,17+/m1/s1.
What are the key properties of 1-[(1S,5R)-9-(1,3-benzothiazol-2-ylmethyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-2-morpholin-4-ylethanone?
1-[(1S,5R)-9-(1,3-benzothiazol-2-ylmethyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-2-morpholin-4-ylethanone has a molecular weight of 416.55 g/mol, XLogP of 1.29, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5R)-9-(1,3-benzothiazol-2-ylmethyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-2-morpholin-4-ylethanone is sourced from PubChem (CID 169414025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).