(6R)-4-(1,3-benzothiazol-2-yl)-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one

C17H22N4OS — CID 98789026

IUPAC(6R)-4-(1,3-benzothiazol-2-yl)-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one
SMILESCN1CCN(c2nc3ccccc3s2)C[C@@]12CCNC(=O)CC2
InChIInChI=1S/C17H22N4OS/c1-20-10-11-21(12-17(20)7-6-15(22)18-9-8-17)16-19-13-4-2-3-5-14(13)23-16/h2-5H,6-12H2,1H3,(H,18,22)/t17-/m1/s1
InChIKeyDKYLVPJEAHZOIT-QGZVFWFLSA-N
MW330.46 g/mol
LogP2.09
Rot. Bonds1

About (6R)-4-(1,3-benzothiazol-2-yl)-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one

(6R)-4-(1,3-benzothiazol-2-yl)-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one (PubChem CID 98789026) has the molecular formula C17H22N4OS and a molecular weight of 330.46 g/mol. Its IUPAC name is (6R)-4-(1,3-benzothiazol-2-yl)-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one.

Molecular Properties

Compound Name(6R)-4-(1,3-benzothiazol-2-yl)-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one
PubChem CID98789026
Molecular FormulaC17H22N4OS
Molecular Weight330.46 g/mol
Exact Mass330.15
IUPAC Name(6R)-4-(1,3-benzothiazol-2-yl)-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one
SMILESCN1CCN(c2nc3ccccc3s2)C[C@@]12CCNC(=O)CC2
InChIInChI=1S/C17H22N4OS/c1-20-10-11-21(12-17(20)7-6-15(22)18-9-8-17)16-19-13-4-2-3-5-14(13)23-16/h2-5H,6-12H2,1H3,(H,18,22)/t17-/m1/s1
InChIKeyDKYLVPJEAHZOIT-QGZVFWFLSA-N
XLogP2.09
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.46
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6R)-4-(1,3-benzothiazol-2-yl)-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one?
The IUPAC name of (6R)-4-(1,3-benzothiazol-2-yl)-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one (CID 98789026) is (6R)-4-(1,3-benzothiazol-2-yl)-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one.
What is the SMILES notation for (6R)-4-(1,3-benzothiazol-2-yl)-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one?
The canonical SMILES for (6R)-4-(1,3-benzothiazol-2-yl)-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one is CN1CCN(c2nc3ccccc3s2)C[C@@]12CCNC(=O)CC2.
What is the InChIKey of (6R)-4-(1,3-benzothiazol-2-yl)-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one?
The InChIKey is DKYLVPJEAHZOIT-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H22N4OS/c1-20-10-11-21(12-17(20)7-6-15(22)18-9-8-17)16-19-13-4-2-3-5-14(13)23-16/h2-5H,6-12H2,1H3,(H,18,22)/t17-/m1/s1.
What are the key properties of (6R)-4-(1,3-benzothiazol-2-yl)-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one?
(6R)-4-(1,3-benzothiazol-2-yl)-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one has a molecular weight of 330.46 g/mol, XLogP of 2.09, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-4-(1,3-benzothiazol-2-yl)-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one is sourced from PubChem (CID 98789026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).