8-[8-(1,3-benzothiazol-7-ylsulfanyl)imidazo[1,2-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-imine

C22H22N6S2 — CID 139427210

IUPAC8-[8-(1,3-benzothiazol-7-ylsulfanyl)imidazo[1,2-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-imine
SMILES[H]/N=C1\CCCC12CCN(c1ncc(Sc3cccc4ncsc34)c3nccn13)CC2
InChIInChI=1S/C22H22N6S2/c23-18-5-2-6-22(18)7-10-27(11-8-22)21-25-13-17(20-24-9-12-28(20)21)30-16-4-1-3-15-19(16)29-14-26-15/h1,3-4,9,12-14,23H,2,5-8,10-11H2/b23-18+
InChIKeyNLNTXBIHMBFDPC-PTGBLXJZSA-N
MW434.59 g/mol
LogP5.28
Rot. Bonds3

About 8-[8-(1,3-benzothiazol-7-ylsulfanyl)imidazo[1,2-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-imine

8-[8-(1,3-benzothiazol-7-ylsulfanyl)imidazo[1,2-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-imine (PubChem CID 139427210) has the molecular formula C22H22N6S2 and a molecular weight of 434.59 g/mol. Its IUPAC name is 8-[8-(1,3-benzothiazol-7-ylsulfanyl)imidazo[1,2-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-imine.

Molecular Properties

Compound Name8-[8-(1,3-benzothiazol-7-ylsulfanyl)imidazo[1,2-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-imine
PubChem CID139427210
Molecular FormulaC22H22N6S2
Molecular Weight434.59 g/mol
Exact Mass434.13
IUPAC Name8-[8-(1,3-benzothiazol-7-ylsulfanyl)imidazo[1,2-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-imine
SMILES[H]/N=C1\CCCC12CCN(c1ncc(Sc3cccc4ncsc34)c3nccn13)CC2
InChIInChI=1S/C22H22N6S2/c23-18-5-2-6-22(18)7-10-27(11-8-22)21-25-13-17(20-24-9-12-28(20)21)30-16-4-1-3-15-19(16)29-14-26-15/h1,3-4,9,12-14,23H,2,5-8,10-11H2/b23-18+
InChIKeyNLNTXBIHMBFDPC-PTGBLXJZSA-N
XLogP5.28
TPSA70.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.59
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[8-(1,3-benzothiazol-7-ylsulfanyl)imidazo[1,2-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-imine?
The IUPAC name of 8-[8-(1,3-benzothiazol-7-ylsulfanyl)imidazo[1,2-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-imine (CID 139427210) is 8-[8-(1,3-benzothiazol-7-ylsulfanyl)imidazo[1,2-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-imine.
What is the SMILES notation for 8-[8-(1,3-benzothiazol-7-ylsulfanyl)imidazo[1,2-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-imine?
The canonical SMILES for 8-[8-(1,3-benzothiazol-7-ylsulfanyl)imidazo[1,2-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-imine is [H]/N=C1\CCCC12CCN(c1ncc(Sc3cccc4ncsc34)c3nccn13)CC2.
What is the InChIKey of 8-[8-(1,3-benzothiazol-7-ylsulfanyl)imidazo[1,2-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-imine?
The InChIKey is NLNTXBIHMBFDPC-PTGBLXJZSA-N. The full InChI is InChI=1S/C22H22N6S2/c23-18-5-2-6-22(18)7-10-27(11-8-22)21-25-13-17(20-24-9-12-28(20)21)30-16-4-1-3-15-19(16)29-14-26-15/h1,3-4,9,12-14,23H,2,5-8,10-11H2/b23-18+.
What are the key properties of 8-[8-(1,3-benzothiazol-7-ylsulfanyl)imidazo[1,2-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-imine?
8-[8-(1,3-benzothiazol-7-ylsulfanyl)imidazo[1,2-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-imine has a molecular weight of 434.59 g/mol, XLogP of 5.28, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[8-(1,3-benzothiazol-7-ylsulfanyl)imidazo[1,2-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-imine is sourced from PubChem (CID 139427210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).