2-[2-(1,3-benzothiazol-2-yl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one

C22H20N6OS — CID 86762495

IUPAC2-[2-(1,3-benzothiazol-2-yl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one
SMILESO=C1NCC2(CCNCC2)c2[nH]c(-c3ccnc(-c4nc5ccccc5s4)n3)cc21
InChIInChI=1S/C22H20N6OS/c29-20-13-11-16(26-18(13)22(12-25-20)6-9-23-10-7-22)14-5-8-24-19(27-14)21-28-15-3-1-2-4-17(15)30-21/h1-5,8,11,23,26H,6-7,9-10,12H2,(H,25,29)
InChIKeyYGRNFPLQSVABAM-UHFFFAOYSA-N
MW416.51 g/mol
LogP3.11
Rot. Bonds2

About 2-[2-(1,3-benzothiazol-2-yl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one

2-[2-(1,3-benzothiazol-2-yl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one (PubChem CID 86762495) has the molecular formula C22H20N6OS and a molecular weight of 416.51 g/mol. Its IUPAC name is 2-[2-(1,3-benzothiazol-2-yl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one.

Molecular Properties

Compound Name2-[2-(1,3-benzothiazol-2-yl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one
PubChem CID86762495
Molecular FormulaC22H20N6OS
Molecular Weight416.51 g/mol
Exact Mass416.14
IUPAC Name2-[2-(1,3-benzothiazol-2-yl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one
SMILESO=C1NCC2(CCNCC2)c2[nH]c(-c3ccnc(-c4nc5ccccc5s4)n3)cc21
InChIInChI=1S/C22H20N6OS/c29-20-13-11-16(26-18(13)22(12-25-20)6-9-23-10-7-22)14-5-8-24-19(27-14)21-28-15-3-1-2-4-17(15)30-21/h1-5,8,11,23,26H,6-7,9-10,12H2,(H,25,29)
InChIKeyYGRNFPLQSVABAM-UHFFFAOYSA-N
XLogP3.11
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.51
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[2-(1,3-benzothiazol-2-yl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzothiazol-2-yl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one?
The IUPAC name of 2-[2-(1,3-benzothiazol-2-yl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one (CID 86762495) is 2-[2-(1,3-benzothiazol-2-yl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one.
What is the SMILES notation for 2-[2-(1,3-benzothiazol-2-yl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one?
The canonical SMILES for 2-[2-(1,3-benzothiazol-2-yl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one is O=C1NCC2(CCNCC2)c2[nH]c(-c3ccnc(-c4nc5ccccc5s4)n3)cc21.
What is the InChIKey of 2-[2-(1,3-benzothiazol-2-yl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one?
The InChIKey is YGRNFPLQSVABAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6OS/c29-20-13-11-16(26-18(13)22(12-25-20)6-9-23-10-7-22)14-5-8-24-19(27-14)21-28-15-3-1-2-4-17(15)30-21/h1-5,8,11,23,26H,6-7,9-10,12H2,(H,25,29).
What are the key properties of 2-[2-(1,3-benzothiazol-2-yl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one?
2-[2-(1,3-benzothiazol-2-yl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one has a molecular weight of 416.51 g/mol, XLogP of 3.11, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-benzothiazol-2-yl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one is sourced from PubChem (CID 86762495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).