2-(dimethylamino)-8-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one

C17H25N5OS — CID 74243492

IUPAC2-(dimethylamino)-8-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESCN(C)C1=NC2(CCN(Cc3nc4c(s3)CCCC4)CC2)C(=O)N1
InChIInChI=1S/C17H25N5OS/c1-21(2)16-19-15(23)17(20-16)7-9-22(10-8-17)11-14-18-12-5-3-4-6-13(12)24-14/h3-11H2,1-2H3,(H,19,20,23)
InChIKeyXIXGWZNREBTBAZ-UHFFFAOYSA-N
MW347.49 g/mol
LogP1.40
Rot. Bonds2

About 2-(dimethylamino)-8-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one

2-(dimethylamino)-8-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one (PubChem CID 74243492) has the molecular formula C17H25N5OS and a molecular weight of 347.49 g/mol. Its IUPAC name is 2-(dimethylamino)-8-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one.

Molecular Properties

Compound Name2-(dimethylamino)-8-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
PubChem CID74243492
Molecular FormulaC17H25N5OS
Molecular Weight347.49 g/mol
Exact Mass347.18
IUPAC Name2-(dimethylamino)-8-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESCN(C)C1=NC2(CCN(Cc3nc4c(s3)CCCC4)CC2)C(=O)N1
InChIInChI=1S/C17H25N5OS/c1-21(2)16-19-15(23)17(20-16)7-9-22(10-8-17)11-14-18-12-5-3-4-6-13(12)24-14/h3-11H2,1-2H3,(H,19,20,23)
InChIKeyXIXGWZNREBTBAZ-UHFFFAOYSA-N
XLogP1.40
TPSA60.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.49
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-8-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The IUPAC name of 2-(dimethylamino)-8-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one (CID 74243492) is 2-(dimethylamino)-8-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one.
What is the SMILES notation for 2-(dimethylamino)-8-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The canonical SMILES for 2-(dimethylamino)-8-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one is CN(C)C1=NC2(CCN(Cc3nc4c(s3)CCCC4)CC2)C(=O)N1.
What is the InChIKey of 2-(dimethylamino)-8-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The InChIKey is XIXGWZNREBTBAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5OS/c1-21(2)16-19-15(23)17(20-16)7-9-22(10-8-17)11-14-18-12-5-3-4-6-13(12)24-14/h3-11H2,1-2H3,(H,19,20,23).
What are the key properties of 2-(dimethylamino)-8-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
2-(dimethylamino)-8-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one has a molecular weight of 347.49 g/mol, XLogP of 1.40, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-8-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one is sourced from PubChem (CID 74243492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).