2-[3-(6-chloro-1,3-benzothiazol-2-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carbaldehyde

C21H23ClN2O2S — CID 123927021

IUPAC2-[3-(6-chloro-1,3-benzothiazol-2-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carbaldehyde
SMILESCC(CC(=O)N1C2CC3CC1CC(C=O)(C3)C2)c1nc2ccc(Cl)cc2s1
InChIInChI=1S/C21H23ClN2O2S/c1-12(20-23-17-3-2-14(22)7-18(17)27-20)4-19(26)24-15-5-13-6-16(24)10-21(8-13,9-15)11-25/h2-3,7,11-13,15-16H,4-6,8-10H2,1H3
InChIKeySFJNODZOEZBYDP-UHFFFAOYSA-N
MW402.95 g/mol
LogP4.80
Rot. Bonds4

About 2-[3-(6-chloro-1,3-benzothiazol-2-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carbaldehyde

2-[3-(6-chloro-1,3-benzothiazol-2-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carbaldehyde (PubChem CID 123927021) has the molecular formula C21H23ClN2O2S and a molecular weight of 402.95 g/mol. Its IUPAC name is 2-[3-(6-chloro-1,3-benzothiazol-2-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carbaldehyde.

Molecular Properties

Compound Name2-[3-(6-chloro-1,3-benzothiazol-2-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carbaldehyde
PubChem CID123927021
Molecular FormulaC21H23ClN2O2S
Molecular Weight402.95 g/mol
Exact Mass402.12
IUPAC Name2-[3-(6-chloro-1,3-benzothiazol-2-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carbaldehyde
SMILESCC(CC(=O)N1C2CC3CC1CC(C=O)(C3)C2)c1nc2ccc(Cl)cc2s1
InChIInChI=1S/C21H23ClN2O2S/c1-12(20-23-17-3-2-14(22)7-18(17)27-20)4-19(26)24-15-5-13-6-16(24)10-21(8-13,9-15)11-25/h2-3,7,11-13,15-16H,4-6,8-10H2,1H3
InChIKeySFJNODZOEZBYDP-UHFFFAOYSA-N
XLogP4.80
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.95
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

3-(6-chloro-1,3-benzothiazol-2-yl)butanoic acid
CID 119086695
3-(6-chloro-1H-benzimidazol-2-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;2-[3-(6-chloro-1,3-benzothiazol-2-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxamide;3-(5-chloro-4-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;3-(6-cyclopropyl-1H-benzimidazol-2-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;3-(4,5-dichloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;3-(4,5-dicyclopropyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one
CID 160541308
3-(1,3-benzothiazol-2-yl)-1-(1,2-diazatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one
CID 129115006
6-chloro-2-propan-2-yl-1,3-benzothiazole
CID 18340659
ethyl 2-(6-chloro-1,3-benzothiazol-2-yl)-4-methylpentanoate
CID 79529044
(6-chloro-1,3-benzothiazol-2-yl)-cyclohexylmethanamine
CID 79528629
N-[1-(6-chloro-1,3-benzothiazol-2-yl)ethyl]propan-1-amine
CID 79873391
2-[3-(4-chloro-1,3-benzothiazol-2-yl)butanoyl]-3-ethyl-2-azabicyclo[3.1.1]heptane-5-carbonitrile
CID 129113881
2-butan-2-yl-5-chloro-1,3-benzothiazole
CID 58291254
tert-butyl N-[(2S)-2-amino-3-methylbutanoyl]-N-[(1R)-1-(6-chloro-1,3-benzothiazol-2-yl)ethyl]carbamate
CID 70269157
6-chloro-2-[chloro(phenyl)methyl]-1,3-benzothiazole
CID 79528975
1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-cyclohexylethanone
CID 43982264

Frequently Asked Questions

What is the IUPAC name of 2-[3-(6-chloro-1,3-benzothiazol-2-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carbaldehyde?
The IUPAC name of 2-[3-(6-chloro-1,3-benzothiazol-2-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carbaldehyde (CID 123927021) is 2-[3-(6-chloro-1,3-benzothiazol-2-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carbaldehyde.
What is the SMILES notation for 2-[3-(6-chloro-1,3-benzothiazol-2-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carbaldehyde?
The canonical SMILES for 2-[3-(6-chloro-1,3-benzothiazol-2-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carbaldehyde is CC(CC(=O)N1C2CC3CC1CC(C=O)(C3)C2)c1nc2ccc(Cl)cc2s1.
What is the InChIKey of 2-[3-(6-chloro-1,3-benzothiazol-2-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carbaldehyde?
The InChIKey is SFJNODZOEZBYDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O2S/c1-12(20-23-17-3-2-14(22)7-18(17)27-20)4-19(26)24-15-5-13-6-16(24)10-21(8-13,9-15)11-25/h2-3,7,11-13,15-16H,4-6,8-10H2,1H3.
What are the key properties of 2-[3-(6-chloro-1,3-benzothiazol-2-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carbaldehyde?
2-[3-(6-chloro-1,3-benzothiazol-2-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carbaldehyde has a molecular weight of 402.95 g/mol, XLogP of 4.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(6-chloro-1,3-benzothiazol-2-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carbaldehyde is sourced from PubChem (CID 123927021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).