2-[1-[(5-methyl-1H-imidazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]-1,3-benzothiazole

C20H25N5S — CID 56888088

IUPAC2-[1-[(5-methyl-1H-imidazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]-1,3-benzothiazole
SMILESCc1[nH]cnc1CN1CCCC12CCN(c1nc3ccccc3s1)CC2
InChIInChI=1S/C20H25N5S/c1-15-17(22-14-21-15)13-25-10-4-7-20(25)8-11-24(12-9-20)19-23-16-5-2-3-6-18(16)26-19/h2-3,5-6,14H,4,7-13H2,1H3,(H,21,22)
InChIKeyYBCPIRPOTSJGNG-UHFFFAOYSA-N
MW367.52 g/mol
LogP3.96
Rot. Bonds3

About 2-[1-[(5-methyl-1H-imidazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]-1,3-benzothiazole

2-[1-[(5-methyl-1H-imidazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]-1,3-benzothiazole (PubChem CID 56888088) has the molecular formula C20H25N5S and a molecular weight of 367.52 g/mol. Its IUPAC name is 2-[1-[(5-methyl-1H-imidazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[1-[(5-methyl-1H-imidazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]-1,3-benzothiazole
PubChem CID56888088
Molecular FormulaC20H25N5S
Molecular Weight367.52 g/mol
Exact Mass367.18
IUPAC Name2-[1-[(5-methyl-1H-imidazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]-1,3-benzothiazole
SMILESCc1[nH]cnc1CN1CCCC12CCN(c1nc3ccccc3s1)CC2
InChIInChI=1S/C20H25N5S/c1-15-17(22-14-21-15)13-25-10-4-7-20(25)8-11-24(12-9-20)19-23-16-5-2-3-6-18(16)26-19/h2-3,5-6,14H,4,7-13H2,1H3,(H,21,22)
InChIKeyYBCPIRPOTSJGNG-UHFFFAOYSA-N
XLogP3.96
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.52
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(5-methyl-1H-imidazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]-1,3-benzothiazole?
The IUPAC name of 2-[1-[(5-methyl-1H-imidazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]-1,3-benzothiazole (CID 56888088) is 2-[1-[(5-methyl-1H-imidazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[1-[(5-methyl-1H-imidazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[1-[(5-methyl-1H-imidazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]-1,3-benzothiazole is Cc1[nH]cnc1CN1CCCC12CCN(c1nc3ccccc3s1)CC2.
What is the InChIKey of 2-[1-[(5-methyl-1H-imidazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]-1,3-benzothiazole?
The InChIKey is YBCPIRPOTSJGNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5S/c1-15-17(22-14-21-15)13-25-10-4-7-20(25)8-11-24(12-9-20)19-23-16-5-2-3-6-18(16)26-19/h2-3,5-6,14H,4,7-13H2,1H3,(H,21,22).
What are the key properties of 2-[1-[(5-methyl-1H-imidazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]-1,3-benzothiazole?
2-[1-[(5-methyl-1H-imidazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]-1,3-benzothiazole has a molecular weight of 367.52 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(5-methyl-1H-imidazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]-1,3-benzothiazole is sourced from PubChem (CID 56888088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).