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

C20H25N5S — CID 70764172

IUPAC2-[1-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]-1,3-benzothiazole
SMILESCn1cc(CN2CCCC23CCN(c2nc4ccccc4s2)CC3)cn1
InChIInChI=1S/C20H25N5S/c1-23-14-16(13-21-23)15-25-10-4-7-20(25)8-11-24(12-9-20)19-22-17-5-2-3-6-18(17)26-19/h2-3,5-6,13-14H,4,7-12,15H2,1H3
InChIKeyHEVIENSLQZOVNP-UHFFFAOYSA-N
MW367.52 g/mol
LogP3.66
Rot. Bonds3

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

2-[1-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]-1,3-benzothiazole (PubChem CID 70764172) has the molecular formula C20H25N5S and a molecular weight of 367.52 g/mol. Its IUPAC name is 2-[1-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[1-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]-1,3-benzothiazole
PubChem CID70764172
Molecular FormulaC20H25N5S
Molecular Weight367.52 g/mol
Exact Mass367.18
IUPAC Name2-[1-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]-1,3-benzothiazole
SMILESCn1cc(CN2CCCC23CCN(c2nc4ccccc4s2)CC3)cn1
InChIInChI=1S/C20H25N5S/c1-23-14-16(13-21-23)15-25-10-4-7-20(25)8-11-24(12-9-20)19-22-17-5-2-3-6-18(17)26-19/h2-3,5-6,13-14H,4,7-12,15H2,1H3
InChIKeyHEVIENSLQZOVNP-UHFFFAOYSA-N
XLogP3.66
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.52
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]-1,3-benzothiazole?
The IUPAC name of 2-[1-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]-1,3-benzothiazole (CID 70764172) is 2-[1-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[1-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[1-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]-1,3-benzothiazole is Cn1cc(CN2CCCC23CCN(c2nc4ccccc4s2)CC3)cn1.
What is the InChIKey of 2-[1-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]-1,3-benzothiazole?
The InChIKey is HEVIENSLQZOVNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5S/c1-23-14-16(13-21-23)15-25-10-4-7-20(25)8-11-24(12-9-20)19-22-17-5-2-3-6-18(17)26-19/h2-3,5-6,13-14H,4,7-12,15H2,1H3.
What are the key properties of 2-[1-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]-1,3-benzothiazole?
2-[1-[(1-methylpyrazol-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 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]-1,3-benzothiazole is sourced from PubChem (CID 70764172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).