(1S,5S,6R)-10-(1,3-benzothiazol-6-ylsulfonyl)-5-ethenyl-3-(2-pyridin-2-ylethyl)-3,10-diazabicyclo[4.3.1]decan-2-one

C24H26N4O3S2 — CID 166721556

IUPAC(1S,5S,6R)-10-(1,3-benzothiazol-6-ylsulfonyl)-5-ethenyl-3-(2-pyridin-2-ylethyl)-3,10-diazabicyclo[4.3.1]decan-2-one
SMILESC=C[C@H]1CN(CCc2ccccn2)C(=O)[C@@H]2CCC[C@H]1N2S(=O)(=O)c1ccc2ncsc2c1
InChIInChI=1S/C24H26N4O3S2/c1-2-17-15-27(13-11-18-6-3-4-12-25-18)24(29)22-8-5-7-21(17)28(22)33(30,31)19-9-10-20-23(14-19)32-16-26-20/h2-4,6,9-10,12,14,16-17,21-22H,1,5,7-8,11,13,15H2/t17-,21+,22-/m0/s1
InChIKeySOTOITFRRPTLLA-WTOYTKOKSA-N
MW482.63 g/mol
LogP3.49
Rot. Bonds6

About (1S,5S,6R)-10-(1,3-benzothiazol-6-ylsulfonyl)-5-ethenyl-3-(2-pyridin-2-ylethyl)-3,10-diazabicyclo[4.3.1]decan-2-one

(1S,5S,6R)-10-(1,3-benzothiazol-6-ylsulfonyl)-5-ethenyl-3-(2-pyridin-2-ylethyl)-3,10-diazabicyclo[4.3.1]decan-2-one (PubChem CID 166721556) has the molecular formula C24H26N4O3S2 and a molecular weight of 482.63 g/mol. Its IUPAC name is (1S,5S,6R)-10-(1,3-benzothiazol-6-ylsulfonyl)-5-ethenyl-3-(2-pyridin-2-ylethyl)-3,10-diazabicyclo[4.3.1]decan-2-one.

Molecular Properties

Compound Name(1S,5S,6R)-10-(1,3-benzothiazol-6-ylsulfonyl)-5-ethenyl-3-(2-pyridin-2-ylethyl)-3,10-diazabicyclo[4.3.1]decan-2-one
PubChem CID166721556
Molecular FormulaC24H26N4O3S2
Molecular Weight482.63 g/mol
Exact Mass482.14
IUPAC Name(1S,5S,6R)-10-(1,3-benzothiazol-6-ylsulfonyl)-5-ethenyl-3-(2-pyridin-2-ylethyl)-3,10-diazabicyclo[4.3.1]decan-2-one
SMILESC=C[C@H]1CN(CCc2ccccn2)C(=O)[C@@H]2CCC[C@H]1N2S(=O)(=O)c1ccc2ncsc2c1
InChIInChI=1S/C24H26N4O3S2/c1-2-17-15-27(13-11-18-6-3-4-12-25-18)24(29)22-8-5-7-21(17)28(22)33(30,31)19-9-10-20-23(14-19)32-16-26-20/h2-4,6,9-10,12,14,16-17,21-22H,1,5,7-8,11,13,15H2/t17-,21+,22-/m0/s1
InChIKeySOTOITFRRPTLLA-WTOYTKOKSA-N
XLogP3.49
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.63
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,5S,6R)-10-(1,3-benzothiazol-6-ylsulfonyl)-5-ethenyl-3-(2-pyridin-2-ylethyl)-3,10-diazabicyclo[4.3.1]decan-2-one with MolForge

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Related Compounds

(1S,5R,6R)-5-ethenyl-3-(pyridin-2-ylmethyl)-10-pyridin-2-ylsulfonyl-3,10-diazabicyclo[4.3.1]decan-2-one
CID 118257723
(1S,5R,6R)-10-(3,5-dichloro-4-hydroxyphenyl)sulfonyl-5-ethenyl-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one
CID 118257718
10-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]-5-prop-1-en-2-yl-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one
CID 123575579
9-(1,3-benzothiazol-6-ylsulfonyl)-3-[2-(3,4-dimethoxyphenoxy)ethyl]-3,9-diazabicyclo[3.3.1]nonan-2-one
CID 71716538
(1S,5R,6R)-10-(3,5-dichlorophenyl)sulfonyl-5-ethenyl-3-(4-methoxybutyl)-3,10-diazabicyclo[4.3.1]decan-2-one
CID 118249541
(5S,6S)-10-(3,5-dichlorophenyl)sulfonyl-5-[(dimethylamino)methyl]-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one
CID 118267400
(5S)-10-(3,5-dichlorophenyl)sulfonyl-5-[(dimethylamino)methyl]-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one
CID 134331471
6-[4-(2-phenylethyl)piperazin-1-yl]sulfonyl-1,3-benzothiazole
CID 167892269
[5-oxo-1-(2-pyridin-2-ylethyl)pyrrolidin-3-yl]methanesulfonyl chloride
CID 168673732
N-[5-(1,3-benzothiazol-6-ylsulfonyl)-5-azaspiro[3.5]nonan-8-yl]prop-2-enamide
CID 89239101
3-ethyl-2-(2-pyridin-2-ylethyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 79923670
N-[1-(1,3-benzothiazol-6-ylsulfonyl)-2,2,5,5-tetramethylpyrrolidin-3-yl]prop-2-enamide
CID 89238206

Frequently Asked Questions

What is the IUPAC name of (1S,5S,6R)-10-(1,3-benzothiazol-6-ylsulfonyl)-5-ethenyl-3-(2-pyridin-2-ylethyl)-3,10-diazabicyclo[4.3.1]decan-2-one?
The IUPAC name of (1S,5S,6R)-10-(1,3-benzothiazol-6-ylsulfonyl)-5-ethenyl-3-(2-pyridin-2-ylethyl)-3,10-diazabicyclo[4.3.1]decan-2-one (CID 166721556) is (1S,5S,6R)-10-(1,3-benzothiazol-6-ylsulfonyl)-5-ethenyl-3-(2-pyridin-2-ylethyl)-3,10-diazabicyclo[4.3.1]decan-2-one.
What is the SMILES notation for (1S,5S,6R)-10-(1,3-benzothiazol-6-ylsulfonyl)-5-ethenyl-3-(2-pyridin-2-ylethyl)-3,10-diazabicyclo[4.3.1]decan-2-one?
The canonical SMILES for (1S,5S,6R)-10-(1,3-benzothiazol-6-ylsulfonyl)-5-ethenyl-3-(2-pyridin-2-ylethyl)-3,10-diazabicyclo[4.3.1]decan-2-one is C=C[C@H]1CN(CCc2ccccn2)C(=O)[C@@H]2CCC[C@H]1N2S(=O)(=O)c1ccc2ncsc2c1.
What is the InChIKey of (1S,5S,6R)-10-(1,3-benzothiazol-6-ylsulfonyl)-5-ethenyl-3-(2-pyridin-2-ylethyl)-3,10-diazabicyclo[4.3.1]decan-2-one?
The InChIKey is SOTOITFRRPTLLA-WTOYTKOKSA-N. The full InChI is InChI=1S/C24H26N4O3S2/c1-2-17-15-27(13-11-18-6-3-4-12-25-18)24(29)22-8-5-7-21(17)28(22)33(30,31)19-9-10-20-23(14-19)32-16-26-20/h2-4,6,9-10,12,14,16-17,21-22H,1,5,7-8,11,13,15H2/t17-,21+,22-/m0/s1.
What are the key properties of (1S,5S,6R)-10-(1,3-benzothiazol-6-ylsulfonyl)-5-ethenyl-3-(2-pyridin-2-ylethyl)-3,10-diazabicyclo[4.3.1]decan-2-one?
(1S,5S,6R)-10-(1,3-benzothiazol-6-ylsulfonyl)-5-ethenyl-3-(2-pyridin-2-ylethyl)-3,10-diazabicyclo[4.3.1]decan-2-one has a molecular weight of 482.63 g/mol, XLogP of 3.49, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6R)-10-(1,3-benzothiazol-6-ylsulfonyl)-5-ethenyl-3-(2-pyridin-2-ylethyl)-3,10-diazabicyclo[4.3.1]decan-2-one is sourced from PubChem (CID 166721556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).