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

C17H26N2OS — CID 110289959

IUPAC3-methyl-1-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]butan-1-one
SMILESCC(C)CC(=O)N1CCC(c2nc3c(s2)CCCC3)CC1
InChIInChI=1S/C17H26N2OS/c1-12(2)11-16(20)19-9-7-13(8-10-19)17-18-14-5-3-4-6-15(14)21-17/h12-13H,3-11H2,1-2H3
InChIKeyRLVCEOCDZJWQBJ-UHFFFAOYSA-N
MW306.47 g/mol
LogP3.77
Rot. Bonds3

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

3-methyl-1-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]butan-1-one (PubChem CID 110289959) has the molecular formula C17H26N2OS and a molecular weight of 306.47 g/mol. Its IUPAC name is 3-methyl-1-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name3-methyl-1-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]butan-1-one
PubChem CID110289959
Molecular FormulaC17H26N2OS
Molecular Weight306.47 g/mol
Exact Mass306.18
IUPAC Name3-methyl-1-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]butan-1-one
SMILESCC(C)CC(=O)N1CCC(c2nc3c(s2)CCCC3)CC1
InChIInChI=1S/C17H26N2OS/c1-12(2)11-16(20)19-9-7-13(8-10-19)17-18-14-5-3-4-6-15(14)21-17/h12-13H,3-11H2,1-2H3
InChIKeyRLVCEOCDZJWQBJ-UHFFFAOYSA-N
XLogP3.77
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.47
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]butan-1-one?
The IUPAC name of 3-methyl-1-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]butan-1-one (CID 110289959) is 3-methyl-1-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]butan-1-one.
What is the SMILES notation for 3-methyl-1-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]butan-1-one?
The canonical SMILES for 3-methyl-1-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]butan-1-one is CC(C)CC(=O)N1CCC(c2nc3c(s2)CCCC3)CC1.
What is the InChIKey of 3-methyl-1-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]butan-1-one?
The InChIKey is RLVCEOCDZJWQBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2OS/c1-12(2)11-16(20)19-9-7-13(8-10-19)17-18-14-5-3-4-6-15(14)21-17/h12-13H,3-11H2,1-2H3.
What are the key properties of 3-methyl-1-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]butan-1-one?
3-methyl-1-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]butan-1-one has a molecular weight of 306.47 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]butan-1-one is sourced from PubChem (CID 110289959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).