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

C22H27N7O2S2 — CID 146415346

IUPAC8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-[[5-(methylsulfonimidoyl)pyrimidin-2-yl]methyl]-1,3,8-triazaspiro[4.5]decan-2-one
SMILES[H]N=[S@@](C)(=O)c1cnc(CN2CC3(CCN([C@@H](C)c4ccc5scnc5c4)CC3)NC2=O)nc1
InChIInChI=1S/C22H27N7O2S2/c1-15(16-3-4-19-18(9-16)26-14-32-19)28-7-5-22(6-8-28)13-29(21(30)27-22)12-20-24-10-17(11-25-20)33(2,23)31/h3-4,9-11,14-15,23H,5-8,12-13H2,1-2H3,(H,27,30)/t15-,33-/m0/s1
InChIKeyHBMYBYDHKQTOAP-YHOYWCJOSA-N
MW485.64 g/mol
LogP3.24
Rot. Bonds5

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

8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-[[5-(methylsulfonimidoyl)pyrimidin-2-yl]methyl]-1,3,8-triazaspiro[4.5]decan-2-one (PubChem CID 146415346) has the molecular formula C22H27N7O2S2 and a molecular weight of 485.64 g/mol. Its IUPAC name is 8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-[[5-(methylsulfonimidoyl)pyrimidin-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-(methylsulfonimidoyl)pyrimidin-2-yl]methyl]-1,3,8-triazaspiro[4.5]decan-2-one
PubChem CID146415346
Molecular FormulaC22H27N7O2S2
Molecular Weight485.64 g/mol
Exact Mass485.17
IUPAC Name8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-[[5-(methylsulfonimidoyl)pyrimidin-2-yl]methyl]-1,3,8-triazaspiro[4.5]decan-2-one
SMILES[H]N=[S@@](C)(=O)c1cnc(CN2CC3(CCN([C@@H](C)c4ccc5scnc5c4)CC3)NC2=O)nc1
InChIInChI=1S/C22H27N7O2S2/c1-15(16-3-4-19-18(9-16)26-14-32-19)28-7-5-22(6-8-28)13-29(21(30)27-22)12-20-24-10-17(11-25-20)33(2,23)31/h3-4,9-11,14-15,23H,5-8,12-13H2,1-2H3,(H,27,30)/t15-,33-/m0/s1
InChIKeyHBMYBYDHKQTOAP-YHOYWCJOSA-N
XLogP3.24
TPSA115.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.64
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-[[5-(methylsulfonimidoyl)pyrimidin-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-(methylsulfonimidoyl)pyrimidin-2-yl]methyl]-1,3,8-triazaspiro[4.5]decan-2-one (CID 146415346) is 8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-[[5-(methylsulfonimidoyl)pyrimidin-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-(methylsulfonimidoyl)pyrimidin-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-(methylsulfonimidoyl)pyrimidin-2-yl]methyl]-1,3,8-triazaspiro[4.5]decan-2-one is [H]N=[S@@](C)(=O)c1cnc(CN2CC3(CCN([C@@H](C)c4ccc5scnc5c4)CC3)NC2=O)nc1.
What is the InChIKey of 8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-[[5-(methylsulfonimidoyl)pyrimidin-2-yl]methyl]-1,3,8-triazaspiro[4.5]decan-2-one?
The InChIKey is HBMYBYDHKQTOAP-YHOYWCJOSA-N. The full InChI is InChI=1S/C22H27N7O2S2/c1-15(16-3-4-19-18(9-16)26-14-32-19)28-7-5-22(6-8-28)13-29(21(30)27-22)12-20-24-10-17(11-25-20)33(2,23)31/h3-4,9-11,14-15,23H,5-8,12-13H2,1-2H3,(H,27,30)/t15-,33-/m0/s1.
What are the key properties of 8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-[[5-(methylsulfonimidoyl)pyrimidin-2-yl]methyl]-1,3,8-triazaspiro[4.5]decan-2-one?
8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-[[5-(methylsulfonimidoyl)pyrimidin-2-yl]methyl]-1,3,8-triazaspiro[4.5]decan-2-one has a molecular weight of 485.64 g/mol, XLogP of 3.24, 5 rotatable bonds, 2 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-(methylsulfonimidoyl)pyrimidin-2-yl]methyl]-1,3,8-triazaspiro[4.5]decan-2-one is sourced from PubChem (CID 146415346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).