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

C21H25N7O2S2 — CID 146415046

IUPAC8-[1-(1,3-benzothiazol-5-yl)ethyl]-3-[5-(methylsulfonimidoyl)pyrimidin-2-yl]-1,3,8-triazaspiro[4.5]decan-2-one
SMILES[H]N=S(C)(=O)c1cnc(N2CC3(CCN(C(C)c4ccc5scnc5c4)CC3)NC2=O)nc1
InChIInChI=1S/C21H25N7O2S2/c1-14(15-3-4-18-17(9-15)25-13-31-18)27-7-5-21(6-8-27)12-28(20(29)26-21)19-23-10-16(11-24-19)32(2,22)30/h3-4,9-11,13-14,22H,5-8,12H2,1-2H3,(H,26,29)
InChIKeyHQKHLDYTPMQMDJ-UHFFFAOYSA-N
MW471.61 g/mol
LogP3.25
Rot. Bonds4

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

8-[1-(1,3-benzothiazol-5-yl)ethyl]-3-[5-(methylsulfonimidoyl)pyrimidin-2-yl]-1,3,8-triazaspiro[4.5]decan-2-one (PubChem CID 146415046) has the molecular formula C21H25N7O2S2 and a molecular weight of 471.61 g/mol. Its IUPAC name is 8-[1-(1,3-benzothiazol-5-yl)ethyl]-3-[5-(methylsulfonimidoyl)pyrimidin-2-yl]-1,3,8-triazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name8-[1-(1,3-benzothiazol-5-yl)ethyl]-3-[5-(methylsulfonimidoyl)pyrimidin-2-yl]-1,3,8-triazaspiro[4.5]decan-2-one
PubChem CID146415046
Molecular FormulaC21H25N7O2S2
Molecular Weight471.61 g/mol
Exact Mass471.15
IUPAC Name8-[1-(1,3-benzothiazol-5-yl)ethyl]-3-[5-(methylsulfonimidoyl)pyrimidin-2-yl]-1,3,8-triazaspiro[4.5]decan-2-one
SMILES[H]N=S(C)(=O)c1cnc(N2CC3(CCN(C(C)c4ccc5scnc5c4)CC3)NC2=O)nc1
InChIInChI=1S/C21H25N7O2S2/c1-14(15-3-4-18-17(9-15)25-13-31-18)27-7-5-21(6-8-27)12-28(20(29)26-21)19-23-10-16(11-24-19)32(2,22)30/h3-4,9-11,13-14,22H,5-8,12H2,1-2H3,(H,26,29)
InChIKeyHQKHLDYTPMQMDJ-UHFFFAOYSA-N
XLogP3.25
TPSA115.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.61
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-[1-(1,3-benzothiazol-5-yl)ethyl]-3-[5-(methylsulfonimidoyl)pyrimidin-2-yl]-1,3,8-triazaspiro[4.5]decan-2-one?
The IUPAC name of 8-[1-(1,3-benzothiazol-5-yl)ethyl]-3-[5-(methylsulfonimidoyl)pyrimidin-2-yl]-1,3,8-triazaspiro[4.5]decan-2-one (CID 146415046) is 8-[1-(1,3-benzothiazol-5-yl)ethyl]-3-[5-(methylsulfonimidoyl)pyrimidin-2-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-[5-(methylsulfonimidoyl)pyrimidin-2-yl]-1,3,8-triazaspiro[4.5]decan-2-one?
The canonical SMILES for 8-[1-(1,3-benzothiazol-5-yl)ethyl]-3-[5-(methylsulfonimidoyl)pyrimidin-2-yl]-1,3,8-triazaspiro[4.5]decan-2-one is [H]N=S(C)(=O)c1cnc(N2CC3(CCN(C(C)c4ccc5scnc5c4)CC3)NC2=O)nc1.
What is the InChIKey of 8-[1-(1,3-benzothiazol-5-yl)ethyl]-3-[5-(methylsulfonimidoyl)pyrimidin-2-yl]-1,3,8-triazaspiro[4.5]decan-2-one?
The InChIKey is HQKHLDYTPMQMDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N7O2S2/c1-14(15-3-4-18-17(9-15)25-13-31-18)27-7-5-21(6-8-27)12-28(20(29)26-21)19-23-10-16(11-24-19)32(2,22)30/h3-4,9-11,13-14,22H,5-8,12H2,1-2H3,(H,26,29).
What are the key properties of 8-[1-(1,3-benzothiazol-5-yl)ethyl]-3-[5-(methylsulfonimidoyl)pyrimidin-2-yl]-1,3,8-triazaspiro[4.5]decan-2-one?
8-[1-(1,3-benzothiazol-5-yl)ethyl]-3-[5-(methylsulfonimidoyl)pyrimidin-2-yl]-1,3,8-triazaspiro[4.5]decan-2-one has a molecular weight of 471.61 g/mol, XLogP of 3.25, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-(1,3-benzothiazol-5-yl)ethyl]-3-[5-(methylsulfonimidoyl)pyrimidin-2-yl]-1,3,8-triazaspiro[4.5]decan-2-one is sourced from PubChem (CID 146415046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).