2-(1,3-benzodioxol-5-yl)-1-[(3S)-3-(5-methyl-1,3-thiazol-2-yl)piperidin-1-yl]ethanone

C18H20N2O3S — CID 124886210

IUPAC2-(1,3-benzodioxol-5-yl)-1-[(3S)-3-(5-methyl-1,3-thiazol-2-yl)piperidin-1-yl]ethanone
SMILESCc1cnc([C@H]2CCCN(C(=O)Cc3ccc4c(c3)OCO4)C2)s1
InChIInChI=1S/C18H20N2O3S/c1-12-9-19-18(24-12)14-3-2-6-20(10-14)17(21)8-13-4-5-15-16(7-13)23-11-22-15/h4-5,7,9,14H,2-3,6,8,10-11H2,1H3/t14-/m0/s1
InChIKeyRVHYZCDRKWRELP-AWEZNQCLSA-N
MW344.44 g/mol
LogP3.13
Rot. Bonds3

About 2-(1,3-benzodioxol-5-yl)-1-[(3S)-3-(5-methyl-1,3-thiazol-2-yl)piperidin-1-yl]ethanone

2-(1,3-benzodioxol-5-yl)-1-[(3S)-3-(5-methyl-1,3-thiazol-2-yl)piperidin-1-yl]ethanone (PubChem CID 124886210) has the molecular formula C18H20N2O3S and a molecular weight of 344.44 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-1-[(3S)-3-(5-methyl-1,3-thiazol-2-yl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-1-[(3S)-3-(5-methyl-1,3-thiazol-2-yl)piperidin-1-yl]ethanone
PubChem CID124886210
Molecular FormulaC18H20N2O3S
Molecular Weight344.44 g/mol
Exact Mass344.12
IUPAC Name2-(1,3-benzodioxol-5-yl)-1-[(3S)-3-(5-methyl-1,3-thiazol-2-yl)piperidin-1-yl]ethanone
SMILESCc1cnc([C@H]2CCCN(C(=O)Cc3ccc4c(c3)OCO4)C2)s1
InChIInChI=1S/C18H20N2O3S/c1-12-9-19-18(24-12)14-3-2-6-20(10-14)17(21)8-13-4-5-15-16(7-13)23-11-22-15/h4-5,7,9,14H,2-3,6,8,10-11H2,1H3/t14-/m0/s1
InChIKeyRVHYZCDRKWRELP-AWEZNQCLSA-N
XLogP3.13
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,3-benzodioxol-5-yl)-1-[3-(1-methylpyrazol-4-yl)piperidin-1-yl]ethanone
CID 134161641
2-(1,3-benzodioxol-5-yl)-1-[(3S)-3-[4-(3-methyl-1,2-oxazol-5-yl)-1H-pyrazol-5-yl]piperidin-1-yl]ethanone
CID 136691315
3-(2-methylpyrazol-3-yl)-1-[(3R)-3-(5-methyl-1,3-thiazol-2-yl)piperidin-1-yl]propan-1-one
CID 124959320
2-(2-methyl-1,3-thiazol-4-yl)-1-[3-(5-methyl-1,3-thiazol-2-yl)piperidin-1-yl]ethanone
CID 110106854
2-(1,3-benzodioxol-5-yl)-1-[(3R)-3-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl]ethanone
CID 97286189
2-(1,3-benzodioxol-5-yl)-1-[(3S)-3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]ethanone
CID 97271823
2-(4-fluorophenoxy)-1-[(3S)-3-(5-methyl-1,3-thiazol-2-yl)piperidin-1-yl]ethanone
CID 124967078
2-(1,3-benzodioxol-5-yl)-1-[3-(4-chlorophenyl)azepan-1-yl]ethanone
CID 121146655
2-(2-methylimidazol-1-yl)-1-[(3R)-3-(5-methyl-1,3-thiazol-2-yl)piperidin-1-yl]ethanone
CID 124949880
2-[3-[(3S)-1-[2-(1,3-benzodioxol-5-yl)acetyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 126443813
1-(3-aminoazepan-1-yl)-2-(1,3-benzodioxol-5-yl)ethanone;hydrochloride
CID 154896938
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3R)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
CID 94178064

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-[(3S)-3-(5-methyl-1,3-thiazol-2-yl)piperidin-1-yl]ethanone?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-[(3S)-3-(5-methyl-1,3-thiazol-2-yl)piperidin-1-yl]ethanone (CID 124886210) is 2-(1,3-benzodioxol-5-yl)-1-[(3S)-3-(5-methyl-1,3-thiazol-2-yl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-1-[(3S)-3-(5-methyl-1,3-thiazol-2-yl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-1-[(3S)-3-(5-methyl-1,3-thiazol-2-yl)piperidin-1-yl]ethanone is Cc1cnc([C@H]2CCCN(C(=O)Cc3ccc4c(c3)OCO4)C2)s1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-1-[(3S)-3-(5-methyl-1,3-thiazol-2-yl)piperidin-1-yl]ethanone?
The InChIKey is RVHYZCDRKWRELP-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H20N2O3S/c1-12-9-19-18(24-12)14-3-2-6-20(10-14)17(21)8-13-4-5-15-16(7-13)23-11-22-15/h4-5,7,9,14H,2-3,6,8,10-11H2,1H3/t14-/m0/s1.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-1-[(3S)-3-(5-methyl-1,3-thiazol-2-yl)piperidin-1-yl]ethanone?
2-(1,3-benzodioxol-5-yl)-1-[(3S)-3-(5-methyl-1,3-thiazol-2-yl)piperidin-1-yl]ethanone has a molecular weight of 344.44 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-1-[(3S)-3-(5-methyl-1,3-thiazol-2-yl)piperidin-1-yl]ethanone is sourced from PubChem (CID 124886210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).