3-[2-(1,3-benzothiazol-6-yl)pyrimidin-5-yl]-8-(dimethylamino)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one

C27H28N6OS — CID 130201515

IUPAC3-[2-(1,3-benzothiazol-6-yl)pyrimidin-5-yl]-8-(dimethylamino)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one
SMILESCN(C)C1(c2ccccc2)CCC2(CC1)CN(c1cnc(-c3ccc4ncsc4c3)nc1)C(=O)N2
InChIInChI=1S/C27H28N6OS/c1-32(2)27(20-6-4-3-5-7-20)12-10-26(11-13-27)17-33(25(34)31-26)21-15-28-24(29-16-21)19-8-9-22-23(14-19)35-18-30-22/h3-9,14-16,18H,10-13,17H2,1-2H3,(H,31,34)
InChIKeyPMSXRJMEORMPLA-UHFFFAOYSA-N
MW484.63 g/mol
LogP5.05
Rot. Bonds4

About 3-[2-(1,3-benzothiazol-6-yl)pyrimidin-5-yl]-8-(dimethylamino)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one

3-[2-(1,3-benzothiazol-6-yl)pyrimidin-5-yl]-8-(dimethylamino)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one (PubChem CID 130201515) has the molecular formula C27H28N6OS and a molecular weight of 484.63 g/mol. Its IUPAC name is 3-[2-(1,3-benzothiazol-6-yl)pyrimidin-5-yl]-8-(dimethylamino)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name3-[2-(1,3-benzothiazol-6-yl)pyrimidin-5-yl]-8-(dimethylamino)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one
PubChem CID130201515
Molecular FormulaC27H28N6OS
Molecular Weight484.63 g/mol
Exact Mass484.20
IUPAC Name3-[2-(1,3-benzothiazol-6-yl)pyrimidin-5-yl]-8-(dimethylamino)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one
SMILESCN(C)C1(c2ccccc2)CCC2(CC1)CN(c1cnc(-c3ccc4ncsc4c3)nc1)C(=O)N2
InChIInChI=1S/C27H28N6OS/c1-32(2)27(20-6-4-3-5-7-20)12-10-26(11-13-27)17-33(25(34)31-26)21-15-28-24(29-16-21)19-8-9-22-23(14-19)35-18-30-22/h3-9,14-16,18H,10-13,17H2,1-2H3,(H,31,34)
InChIKeyPMSXRJMEORMPLA-UHFFFAOYSA-N
XLogP5.05
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.63
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,3-benzothiazol-6-yl)pyrimidin-5-yl]-8-(dimethylamino)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one?
The IUPAC name of 3-[2-(1,3-benzothiazol-6-yl)pyrimidin-5-yl]-8-(dimethylamino)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one (CID 130201515) is 3-[2-(1,3-benzothiazol-6-yl)pyrimidin-5-yl]-8-(dimethylamino)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 3-[2-(1,3-benzothiazol-6-yl)pyrimidin-5-yl]-8-(dimethylamino)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 3-[2-(1,3-benzothiazol-6-yl)pyrimidin-5-yl]-8-(dimethylamino)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one is CN(C)C1(c2ccccc2)CCC2(CC1)CN(c1cnc(-c3ccc4ncsc4c3)nc1)C(=O)N2.
What is the InChIKey of 3-[2-(1,3-benzothiazol-6-yl)pyrimidin-5-yl]-8-(dimethylamino)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one?
The InChIKey is PMSXRJMEORMPLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6OS/c1-32(2)27(20-6-4-3-5-7-20)12-10-26(11-13-27)17-33(25(34)31-26)21-15-28-24(29-16-21)19-8-9-22-23(14-19)35-18-30-22/h3-9,14-16,18H,10-13,17H2,1-2H3,(H,31,34).
What are the key properties of 3-[2-(1,3-benzothiazol-6-yl)pyrimidin-5-yl]-8-(dimethylamino)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one?
3-[2-(1,3-benzothiazol-6-yl)pyrimidin-5-yl]-8-(dimethylamino)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one has a molecular weight of 484.63 g/mol, XLogP of 5.05, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1,3-benzothiazol-6-yl)pyrimidin-5-yl]-8-(dimethylamino)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 130201515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).