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

C21H24N6OS — CID 146415245

IUPAC8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-3-(5-methylpyrimidin-2-yl)-1,3,8-triazaspiro[4.5]decan-2-one
SMILESCc1cnc(N2CC3(CCN([C@H](C)c4ccc5scnc5c4)CC3)NC2=O)nc1
InChIInChI=1S/C21H24N6OS/c1-14-10-22-19(23-11-14)27-12-21(25-20(27)28)5-7-26(8-6-21)15(2)16-3-4-18-17(9-16)24-13-29-18/h3-4,9-11,13,15H,5-8,12H2,1-2H3,(H,25,28)/t15-/m1/s1
InChIKeyFADHYPGPLIYTFA-OAHLLOKOSA-N
MW408.53 g/mol
LogP3.52
Rot. Bonds3

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

8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-3-(5-methylpyrimidin-2-yl)-1,3,8-triazaspiro[4.5]decan-2-one (PubChem CID 146415245) has the molecular formula C21H24N6OS and a molecular weight of 408.53 g/mol. Its IUPAC name is 8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-3-(5-methylpyrimidin-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-methylpyrimidin-2-yl)-1,3,8-triazaspiro[4.5]decan-2-one
PubChem CID146415245
Molecular FormulaC21H24N6OS
Molecular Weight408.53 g/mol
Exact Mass408.17
IUPAC Name8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-3-(5-methylpyrimidin-2-yl)-1,3,8-triazaspiro[4.5]decan-2-one
SMILESCc1cnc(N2CC3(CCN([C@H](C)c4ccc5scnc5c4)CC3)NC2=O)nc1
InChIInChI=1S/C21H24N6OS/c1-14-10-22-19(23-11-14)27-12-21(25-20(27)28)5-7-26(8-6-21)15(2)16-3-4-18-17(9-16)24-13-29-18/h3-4,9-11,13,15H,5-8,12H2,1-2H3,(H,25,28)/t15-/m1/s1
InChIKeyFADHYPGPLIYTFA-OAHLLOKOSA-N
XLogP3.52
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-3-(5-methylpyrimidin-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-methylpyrimidin-2-yl)-1,3,8-triazaspiro[4.5]decan-2-one (CID 146415245) is 8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-3-(5-methylpyrimidin-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-methylpyrimidin-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-methylpyrimidin-2-yl)-1,3,8-triazaspiro[4.5]decan-2-one is Cc1cnc(N2CC3(CCN([C@H](C)c4ccc5scnc5c4)CC3)NC2=O)nc1.
What is the InChIKey of 8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-3-(5-methylpyrimidin-2-yl)-1,3,8-triazaspiro[4.5]decan-2-one?
The InChIKey is FADHYPGPLIYTFA-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H24N6OS/c1-14-10-22-19(23-11-14)27-12-21(25-20(27)28)5-7-26(8-6-21)15(2)16-3-4-18-17(9-16)24-13-29-18/h3-4,9-11,13,15H,5-8,12H2,1-2H3,(H,25,28)/t15-/m1/s1.
What are the key properties of 8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-3-(5-methylpyrimidin-2-yl)-1,3,8-triazaspiro[4.5]decan-2-one?
8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-3-(5-methylpyrimidin-2-yl)-1,3,8-triazaspiro[4.5]decan-2-one has a molecular weight of 408.53 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-3-(5-methylpyrimidin-2-yl)-1,3,8-triazaspiro[4.5]decan-2-one is sourced from PubChem (CID 146415245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).