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

C20H22N6OS — CID 146415044

IUPAC8-[1-(1,3-benzothiazol-5-yl)ethyl]-3-pyrimidin-5-yl-1,3,8-triazaspiro[4.5]decan-2-one
SMILESCC(c1ccc2scnc2c1)N1CCC2(CC1)CN(c1cncnc1)C(=O)N2
InChIInChI=1S/C20H22N6OS/c1-14(15-2-3-18-17(8-15)23-13-28-18)25-6-4-20(5-7-25)11-26(19(27)24-20)16-9-21-12-22-10-16/h2-3,8-10,12-14H,4-7,11H2,1H3,(H,24,27)
InChIKeyWKPWTKQPRFDVQA-UHFFFAOYSA-N
MW394.50 g/mol
LogP3.21
Rot. Bonds3

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

8-[1-(1,3-benzothiazol-5-yl)ethyl]-3-pyrimidin-5-yl-1,3,8-triazaspiro[4.5]decan-2-one (PubChem CID 146415044) has the molecular formula C20H22N6OS and a molecular weight of 394.50 g/mol. Its IUPAC name is 8-[1-(1,3-benzothiazol-5-yl)ethyl]-3-pyrimidin-5-yl-1,3,8-triazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name8-[1-(1,3-benzothiazol-5-yl)ethyl]-3-pyrimidin-5-yl-1,3,8-triazaspiro[4.5]decan-2-one
PubChem CID146415044
Molecular FormulaC20H22N6OS
Molecular Weight394.50 g/mol
Exact Mass394.16
IUPAC Name8-[1-(1,3-benzothiazol-5-yl)ethyl]-3-pyrimidin-5-yl-1,3,8-triazaspiro[4.5]decan-2-one
SMILESCC(c1ccc2scnc2c1)N1CCC2(CC1)CN(c1cncnc1)C(=O)N2
InChIInChI=1S/C20H22N6OS/c1-14(15-2-3-18-17(8-15)23-13-28-18)25-6-4-20(5-7-25)11-26(19(27)24-20)16-9-21-12-22-10-16/h2-3,8-10,12-14H,4-7,11H2,1H3,(H,24,27)
InChIKeyWKPWTKQPRFDVQA-UHFFFAOYSA-N
XLogP3.21
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-3-pyrimidin-5-yl-1,3,8-triazaspiro[4.5]decan-2-one
CID 146415034
8-[1-(1,3-benzothiazol-5-yl)ethyl]-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 146415287
8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-(6-methyl-3-pyridinyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 146415335
1'-[1-(1,3-benzothiazol-5-yl)ethyl]spiro[1H-indole-3,4'-piperidine]-2-one
CID 146415370
5-(1-piperazin-1-ylethyl)-1,3-benzothiazole;dihydrochloride
CID 127264088
8-[1-(1,3-benzothiazol-5-yl)ethyl]-3-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 146415096
bis(4-[8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-1-oxo-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile);bis(4-[8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-1-oxo-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile)
CID 161163834
7-[1-(1,3-benzothiazol-5-yl)ethyl]-5,6,8,9-tetrahydro-1H-pyrimido[4,5-d]azepin-2-one
CID 146412484
8-[1-(1,3-benzothiazol-5-yl)ethyl]-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 146415251
5-[1-(4,5,7,8-tetrahydro-1H-imidazo[4,5-d]azepin-6-yl)ethyl]-1,3-benzothiazole
CID 154685730
[2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane
CID 146414682
[2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-methyl-methylidene-oxo-λ6-sulfane
CID 161239383

Frequently Asked Questions

What is the IUPAC name of 8-[1-(1,3-benzothiazol-5-yl)ethyl]-3-pyrimidin-5-yl-1,3,8-triazaspiro[4.5]decan-2-one?
The IUPAC name of 8-[1-(1,3-benzothiazol-5-yl)ethyl]-3-pyrimidin-5-yl-1,3,8-triazaspiro[4.5]decan-2-one (CID 146415044) is 8-[1-(1,3-benzothiazol-5-yl)ethyl]-3-pyrimidin-5-yl-1,3,8-triazaspiro[4.5]decan-2-one.
What is the SMILES notation for 8-[1-(1,3-benzothiazol-5-yl)ethyl]-3-pyrimidin-5-yl-1,3,8-triazaspiro[4.5]decan-2-one?
The canonical SMILES for 8-[1-(1,3-benzothiazol-5-yl)ethyl]-3-pyrimidin-5-yl-1,3,8-triazaspiro[4.5]decan-2-one is CC(c1ccc2scnc2c1)N1CCC2(CC1)CN(c1cncnc1)C(=O)N2.
What is the InChIKey of 8-[1-(1,3-benzothiazol-5-yl)ethyl]-3-pyrimidin-5-yl-1,3,8-triazaspiro[4.5]decan-2-one?
The InChIKey is WKPWTKQPRFDVQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6OS/c1-14(15-2-3-18-17(8-15)23-13-28-18)25-6-4-20(5-7-25)11-26(19(27)24-20)16-9-21-12-22-10-16/h2-3,8-10,12-14H,4-7,11H2,1H3,(H,24,27).
What are the key properties of 8-[1-(1,3-benzothiazol-5-yl)ethyl]-3-pyrimidin-5-yl-1,3,8-triazaspiro[4.5]decan-2-one?
8-[1-(1,3-benzothiazol-5-yl)ethyl]-3-pyrimidin-5-yl-1,3,8-triazaspiro[4.5]decan-2-one has a molecular weight of 394.50 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-(1,3-benzothiazol-5-yl)ethyl]-3-pyrimidin-5-yl-1,3,8-triazaspiro[4.5]decan-2-one is sourced from PubChem (CID 146415044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).