1-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]butan-1-one

C16H24N2OS — CID 110289956

IUPAC1-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCC(c2nc3c(s2)CCCC3)CC1
InChIInChI=1S/C16H24N2OS/c1-2-5-15(19)18-10-8-12(9-11-18)16-17-13-6-3-4-7-14(13)20-16/h12H,2-11H2,1H3
InChIKeyVKIGVJPVZDWXJX-UHFFFAOYSA-N
MW292.45 g/mol
LogP3.53
Rot. Bonds3

About 1-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]butan-1-one

1-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]butan-1-one (PubChem CID 110289956) has the molecular formula C16H24N2OS and a molecular weight of 292.45 g/mol. Its IUPAC name is 1-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]butan-1-one
PubChem CID110289956
Molecular FormulaC16H24N2OS
Molecular Weight292.45 g/mol
Exact Mass292.16
IUPAC Name1-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCC(c2nc3c(s2)CCCC3)CC1
InChIInChI=1S/C16H24N2OS/c1-2-5-15(19)18-10-8-12(9-11-18)16-17-13-6-3-4-7-14(13)20-16/h12H,2-11H2,1H3
InChIKeyVKIGVJPVZDWXJX-UHFFFAOYSA-N
XLogP3.53
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.45
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]butan-1-one?
The IUPAC name of 1-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]butan-1-one (CID 110289956) is 1-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]butan-1-one.
What is the SMILES notation for 1-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]butan-1-one?
The canonical SMILES for 1-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]butan-1-one is CCCC(=O)N1CCC(c2nc3c(s2)CCCC3)CC1.
What is the InChIKey of 1-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]butan-1-one?
The InChIKey is VKIGVJPVZDWXJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2OS/c1-2-5-15(19)18-10-8-12(9-11-18)16-17-13-6-3-4-7-14(13)20-16/h12H,2-11H2,1H3.
What are the key properties of 1-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]butan-1-one?
1-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]butan-1-one has a molecular weight of 292.45 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]butan-1-one is sourced from PubChem (CID 110289956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).