8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-[(5-methylsulfonylpyrimidin-2-yl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one

C22H26N6O3S2 — CID 146415246

IUPAC8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-[(5-methylsulfonylpyrimidin-2-yl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one
SMILESC[C@@H](c1ccc2scnc2c1)N1CCC2(CC1)CN(Cc1ncc(S(C)(=O)=O)cn1)C(=O)N2
InChIInChI=1S/C22H26N6O3S2/c1-15(16-3-4-19-18(9-16)25-14-32-19)27-7-5-22(6-8-27)13-28(21(29)26-22)12-20-23-10-17(11-24-20)33(2,30)31/h3-4,9-11,14-15H,5-8,12-13H2,1-2H3,(H,26,29)/t15-/m0/s1
InChIKeyLQHSRWXDLDDANW-HNNXBMFYSA-N
MW486.62 g/mol
LogP2.61
Rot. Bonds5

About 8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-[(5-methylsulfonylpyrimidin-2-yl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one

8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-[(5-methylsulfonylpyrimidin-2-yl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one (PubChem CID 146415246) has the molecular formula C22H26N6O3S2 and a molecular weight of 486.62 g/mol. Its IUPAC name is 8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-[(5-methylsulfonylpyrimidin-2-yl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-[(5-methylsulfonylpyrimidin-2-yl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one
PubChem CID146415246
Molecular FormulaC22H26N6O3S2
Molecular Weight486.62 g/mol
Exact Mass486.15
IUPAC Name8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-[(5-methylsulfonylpyrimidin-2-yl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one
SMILESC[C@@H](c1ccc2scnc2c1)N1CCC2(CC1)CN(Cc1ncc(S(C)(=O)=O)cn1)C(=O)N2
InChIInChI=1S/C22H26N6O3S2/c1-15(16-3-4-19-18(9-16)25-14-32-19)27-7-5-22(6-8-27)13-28(21(29)26-22)12-20-23-10-17(11-24-20)33(2,30)31/h3-4,9-11,14-15H,5-8,12-13H2,1-2H3,(H,26,29)/t15-/m0/s1
InChIKeyLQHSRWXDLDDANW-HNNXBMFYSA-N
XLogP2.61
TPSA108.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.62
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-[(5-methylsulfonylpyrimidin-2-yl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one with MolForge

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Related Compounds

1-(3-Methylphenyl)-3-[5-(2-{thieno[3,2-d]pyrimidin-4-ylamino}ethyl)-1,3-thiazol-2-yl]urea
CID 25138109
6-Butylsulfinyl-4-phenyl-2-(1,3-thiazol-2-yl)thieno[2,3-d]pyrimidin-5-amine
CID 118059092
N-(6-Amino-5-Methylpyridin-3-Yl)-2-((2R,5S)-2-(Benzo[D]Thiazol-5-Yl)-5-Methylpiperidin-1-Yl)-2-Oxoacetamide
CID 164753116
7-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]thieno[3,2-d]pyrimidin-2-amine
CID 164620981
1-((4-phenyl-1H-imidazol-2-yl)methyl)-3-(6-(methylsulfonyl)benzo[d]thiazol-2-yl)urea
CID 23627029
N-(4-(benzo[d]thiazol-2-yl)phenyl)-4-(4-methylpiperazin-1-yl)pyrimidin-2-amine
CID 44564751
N-(6-(2-(4-Methylphenylsulfonamido)pyrimidin-4-yl)benzo-[d]thiazol-2-yl)acetamide
CID 51354022
N-(6-(2-(N,4-dimethylphenylsulfonamido)pyrimidin-4-yl)benzo[d]thiazol-2-yl)acetamide
CID 51354023
4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-N-(3-methylphenyl)piperazine-1-carboxamide
CID 71572531
2-methylsulfonyl-2-(5-pyrimidin-2-yl-1,3-benzothiazol-2-yl)-N-(2-sulfamoylethyl)acetamide
CID 89961893
N-[4-(4-thiomorpholin-4-ylsulfonylphenyl)pyrimidin-2-yl]-1,3-benzothiazol-6-amine
CID 25169524
(4-Benzothiazol-6-yl-phenyl)-{4-[4-(piperazine-1-sulfonyl)-phenyl]-pyrimidin-2-yl}-amine
CID 44353955

Frequently Asked Questions

What is the IUPAC name of 8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-[(5-methylsulfonylpyrimidin-2-yl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one?
The IUPAC name of 8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-[(5-methylsulfonylpyrimidin-2-yl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one (CID 146415246) is 8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-[(5-methylsulfonylpyrimidin-2-yl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one.
What is the SMILES notation for 8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-[(5-methylsulfonylpyrimidin-2-yl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one?
The canonical SMILES for 8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-[(5-methylsulfonylpyrimidin-2-yl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one is C[C@@H](c1ccc2scnc2c1)N1CCC2(CC1)CN(Cc1ncc(S(C)(=O)=O)cn1)C(=O)N2.
What is the InChIKey of 8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-[(5-methylsulfonylpyrimidin-2-yl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one?
The InChIKey is LQHSRWXDLDDANW-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H26N6O3S2/c1-15(16-3-4-19-18(9-16)25-14-32-19)27-7-5-22(6-8-27)13-28(21(29)26-22)12-20-23-10-17(11-24-20)33(2,30)31/h3-4,9-11,14-15H,5-8,12-13H2,1-2H3,(H,26,29)/t15-/m0/s1.
What are the key properties of 8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-[(5-methylsulfonylpyrimidin-2-yl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one?
8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-[(5-methylsulfonylpyrimidin-2-yl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one has a molecular weight of 486.62 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-[(5-methylsulfonylpyrimidin-2-yl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one is sourced from PubChem (CID 146415246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).