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

C21H24N6O3S2 — CID 146415036

IUPAC8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-3-(5-methylsulfonylpyrimidin-2-yl)-1,3,8-triazaspiro[4.5]decan-2-one
SMILESC[C@H](c1ccc2scnc2c1)N1CCC2(CC1)CN(c1ncc(S(C)(=O)=O)cn1)C(=O)N2
InChIInChI=1S/C21H24N6O3S2/c1-14(15-3-4-18-17(9-15)24-13-31-18)26-7-5-21(6-8-26)12-27(20(28)25-21)19-22-10-16(11-23-19)32(2,29)30/h3-4,9-11,13-14H,5-8,12H2,1-2H3,(H,25,28)/t14-/m1/s1
InChIKeyKLXBFCMMNCNYDK-CQSZACIVSA-N
MW472.60 g/mol
LogP2.62
Rot. Bonds4

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

8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-3-(5-methylsulfonylpyrimidin-2-yl)-1,3,8-triazaspiro[4.5]decan-2-one (PubChem CID 146415036) has the molecular formula C21H24N6O3S2 and a molecular weight of 472.60 g/mol. Its IUPAC name is 8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-3-(5-methylsulfonylpyrimidin-2-yl)-1,3,8-triazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-3-(5-methylsulfonylpyrimidin-2-yl)-1,3,8-triazaspiro[4.5]decan-2-one
PubChem CID146415036
Molecular FormulaC21H24N6O3S2
Molecular Weight472.60 g/mol
Exact Mass472.14
IUPAC Name8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-3-(5-methylsulfonylpyrimidin-2-yl)-1,3,8-triazaspiro[4.5]decan-2-one
SMILESC[C@H](c1ccc2scnc2c1)N1CCC2(CC1)CN(c1ncc(S(C)(=O)=O)cn1)C(=O)N2
InChIInChI=1S/C21H24N6O3S2/c1-14(15-3-4-18-17(9-15)24-13-31-18)26-7-5-21(6-8-26)12-27(20(28)25-21)19-22-10-16(11-23-19)32(2,29)30/h3-4,9-11,13-14H,5-8,12H2,1-2H3,(H,25,28)/t14-/m1/s1
InChIKeyKLXBFCMMNCNYDK-CQSZACIVSA-N
XLogP2.62
TPSA108.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.60
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-3-(5-methylsulfonylpyrimidin-2-yl)-1,3,8-triazaspiro[4.5]decan-2-one?
The IUPAC name of 8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-3-(5-methylsulfonylpyrimidin-2-yl)-1,3,8-triazaspiro[4.5]decan-2-one (CID 146415036) is 8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-3-(5-methylsulfonylpyrimidin-2-yl)-1,3,8-triazaspiro[4.5]decan-2-one.
What is the SMILES notation for 8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-3-(5-methylsulfonylpyrimidin-2-yl)-1,3,8-triazaspiro[4.5]decan-2-one?
The canonical SMILES for 8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-3-(5-methylsulfonylpyrimidin-2-yl)-1,3,8-triazaspiro[4.5]decan-2-one is C[C@H](c1ccc2scnc2c1)N1CCC2(CC1)CN(c1ncc(S(C)(=O)=O)cn1)C(=O)N2.
What is the InChIKey of 8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-3-(5-methylsulfonylpyrimidin-2-yl)-1,3,8-triazaspiro[4.5]decan-2-one?
The InChIKey is KLXBFCMMNCNYDK-CQSZACIVSA-N. The full InChI is InChI=1S/C21H24N6O3S2/c1-14(15-3-4-18-17(9-15)24-13-31-18)26-7-5-21(6-8-26)12-27(20(28)25-21)19-22-10-16(11-23-19)32(2,29)30/h3-4,9-11,13-14H,5-8,12H2,1-2H3,(H,25,28)/t14-/m1/s1.
What are the key properties of 8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-3-(5-methylsulfonylpyrimidin-2-yl)-1,3,8-triazaspiro[4.5]decan-2-one?
8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-3-(5-methylsulfonylpyrimidin-2-yl)-1,3,8-triazaspiro[4.5]decan-2-one has a molecular weight of 472.60 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-3-(5-methylsulfonylpyrimidin-2-yl)-1,3,8-triazaspiro[4.5]decan-2-one is sourced from PubChem (CID 146415036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).