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

C16H24N2OS — CID 110289957

IUPAC2-methyl-1-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]propan-1-one
SMILESCC(C)C(=O)N1CCC(c2nc3c(s2)CCCC3)CC1
InChIInChI=1S/C16H24N2OS/c1-11(2)16(19)18-9-7-12(8-10-18)15-17-13-5-3-4-6-14(13)20-15/h11-12H,3-10H2,1-2H3
InChIKeyKZNFOQHAXJRQPV-UHFFFAOYSA-N
MW292.45 g/mol
LogP3.38
Rot. Bonds2

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

2-methyl-1-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]propan-1-one (PubChem CID 110289957) has the molecular formula C16H24N2OS and a molecular weight of 292.45 g/mol. Its IUPAC name is 2-methyl-1-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]propan-1-one
PubChem CID110289957
Molecular FormulaC16H24N2OS
Molecular Weight292.45 g/mol
Exact Mass292.16
IUPAC Name2-methyl-1-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]propan-1-one
SMILESCC(C)C(=O)N1CCC(c2nc3c(s2)CCCC3)CC1
InChIInChI=1S/C16H24N2OS/c1-11(2)16(19)18-9-7-12(8-10-18)15-17-13-5-3-4-6-14(13)20-15/h11-12H,3-10H2,1-2H3
InChIKeyKZNFOQHAXJRQPV-UHFFFAOYSA-N
XLogP3.38
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.45
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]propan-1-one?
The IUPAC name of 2-methyl-1-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]propan-1-one (CID 110289957) is 2-methyl-1-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 2-methyl-1-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 2-methyl-1-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]propan-1-one is CC(C)C(=O)N1CCC(c2nc3c(s2)CCCC3)CC1.
What is the InChIKey of 2-methyl-1-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]propan-1-one?
The InChIKey is KZNFOQHAXJRQPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2OS/c1-11(2)16(19)18-9-7-12(8-10-18)15-17-13-5-3-4-6-14(13)20-15/h11-12H,3-10H2,1-2H3.
What are the key properties of 2-methyl-1-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]propan-1-one?
2-methyl-1-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]propan-1-one has a molecular weight of 292.45 g/mol, XLogP of 3.38, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 110289957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).