3-(1,3-benzothiazol-2-yl)-1-(1,2-diazatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one

C19H23N3OS — CID 129115006

IUPAC3-(1,3-benzothiazol-2-yl)-1-(1,2-diazatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one
SMILESCC(CC(=O)N1C2CC3CC(C2)CN1C3)c1nc2ccccc2s1
InChIInChI=1S/C19H23N3OS/c1-12(19-20-16-4-2-3-5-17(16)24-19)6-18(23)22-15-8-13-7-14(9-15)11-21(22)10-13/h2-5,12-15H,6-11H2,1H3
InChIKeyMLEZSZTWCPVPHW-UHFFFAOYSA-N
MW341.48 g/mol
LogP3.65
Rot. Bonds3

About 3-(1,3-benzothiazol-2-yl)-1-(1,2-diazatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one

3-(1,3-benzothiazol-2-yl)-1-(1,2-diazatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one (PubChem CID 129115006) has the molecular formula C19H23N3OS and a molecular weight of 341.48 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-1-(1,2-diazatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-1-(1,2-diazatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one
PubChem CID129115006
Molecular FormulaC19H23N3OS
Molecular Weight341.48 g/mol
Exact Mass341.16
IUPAC Name3-(1,3-benzothiazol-2-yl)-1-(1,2-diazatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one
SMILESCC(CC(=O)N1C2CC3CC(C2)CN1C3)c1nc2ccccc2s1
InChIInChI=1S/C19H23N3OS/c1-12(19-20-16-4-2-3-5-17(16)24-19)6-18(23)22-15-8-13-7-14(9-15)11-21(22)10-13/h2-5,12-15H,6-11H2,1H3
InChIKeyMLEZSZTWCPVPHW-UHFFFAOYSA-N
XLogP3.65
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-[2-(1,3-benzothiazol-2-yl)propyldisulfanyl]propan-2-yl]-1,3-benzothiazole
CID 139653481
(Z)-N-[(2R)-2-(1,3-benzothiazol-2-yl)propyl]-3-phenylprop-2-enamide
CID 97456571
2-(1,3-benzothiazol-2-yl)butanebis(thioic S-acid);bis(2-methylpropan-1-amine)
CID 173357231
2-[1-(3,5-dimethylpiperazin-1-yl)ethyl]-1,3-benzothiazole
CID 63861175
(2R)-N-(1-adamantyl)-2-[4-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]propanamide
CID 30735493
(1S)-N-[(2S)-2-(1,3-benzothiazol-2-yl)propyl]cyclohex-3-ene-1-carboxamide
CID 97019867
(1R)-N-[(2S)-2-(1,3-benzothiazol-2-yl)propyl]cyclohex-3-ene-1-carboxamide
CID 97019865
N-[(2R)-2-(1,3-benzothiazol-2-yl)propyl]-2-(4-ethoxypiperidin-1-yl)acetamide
CID 94375623
1-[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]ethanone
CID 47110924
N-[2-(1,3-benzothiazol-2-yl)propyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide
CID 86858144
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]acetamide
CID 94044935
dipropan-2-yl 2-(1,3-benzothiazol-2-yl)propanedioate
CID 44721597

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-1-(1,2-diazatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-1-(1,2-diazatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one (CID 129115006) is 3-(1,3-benzothiazol-2-yl)-1-(1,2-diazatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-1-(1,2-diazatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-1-(1,2-diazatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one is CC(CC(=O)N1C2CC3CC(C2)CN1C3)c1nc2ccccc2s1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-1-(1,2-diazatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one?
The InChIKey is MLEZSZTWCPVPHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3OS/c1-12(19-20-16-4-2-3-5-17(16)24-19)6-18(23)22-15-8-13-7-14(9-15)11-21(22)10-13/h2-5,12-15H,6-11H2,1H3.
What are the key properties of 3-(1,3-benzothiazol-2-yl)-1-(1,2-diazatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one?
3-(1,3-benzothiazol-2-yl)-1-(1,2-diazatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one has a molecular weight of 341.48 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-1-(1,2-diazatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one is sourced from PubChem (CID 129115006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).