1-[4-(1,3-benzothiazol-2-yl)butanoyl]piperidin-4-one

C16H18N2O2S — CID 4875623

IUPAC1-[4-(1,3-benzothiazol-2-yl)butanoyl]piperidin-4-one
SMILESO=C1CCN(C(=O)CCCc2nc3ccccc3s2)CC1
InChIInChI=1S/C16H18N2O2S/c19-12-8-10-18(11-9-12)16(20)7-3-6-15-17-13-4-1-2-5-14(13)21-15/h1-2,4-5H,3,6-11H2
InChIKeyNOAFASUSICZDPD-UHFFFAOYSA-N
MW302.40 g/mol
LogP2.81
Rot. Bonds4

About 1-[4-(1,3-benzothiazol-2-yl)butanoyl]piperidin-4-one

1-[4-(1,3-benzothiazol-2-yl)butanoyl]piperidin-4-one (PubChem CID 4875623) has the molecular formula C16H18N2O2S and a molecular weight of 302.40 g/mol. Its IUPAC name is 1-[4-(1,3-benzothiazol-2-yl)butanoyl]piperidin-4-one.

Molecular Properties

Compound Name1-[4-(1,3-benzothiazol-2-yl)butanoyl]piperidin-4-one
PubChem CID4875623
Molecular FormulaC16H18N2O2S
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC Name1-[4-(1,3-benzothiazol-2-yl)butanoyl]piperidin-4-one
SMILESO=C1CCN(C(=O)CCCc2nc3ccccc3s2)CC1
InChIInChI=1S/C16H18N2O2S/c19-12-8-10-18(11-9-12)16(20)7-3-6-15-17-13-4-1-2-5-14(13)21-15/h1-2,4-5H,3,6-11H2
InChIKeyNOAFASUSICZDPD-UHFFFAOYSA-N
XLogP2.81
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(1,3-benzothiazol-2-yl)butanoyl]-4-hydroxypiperidine-4-carboxylic acid
CID 119250889
3-(1,3-benzothiazol-2-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 60629326
4-(1,3-benzothiazol-2-yl)-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)butan-1-one
CID 86859573
5-(1,3-benzothiazol-2-yl)-1-(4-benzoylpiperazin-1-yl)pentan-1-one
CID 31363186
(3R)-1-[4-(1,3-benzothiazol-2-yl)butanoyl]pyrrolidine-3-carboxylic acid
CID 125149514
4-[4-(1,3-benzothiazol-2-yl)butanoyl]-N,N-dimethylpiperazine-1-sulfonamide
CID 32502992
1-(4-acetylpiperazin-1-yl)-3-(1,3-benzothiazol-2-yl)propan-1-one
CID 4780297
4-(1,3-benzothiazol-2-yl)-1-[4-(methylaminomethyl)piperidin-1-yl]butan-1-one;dihydrochloride
CID 119546602
4-(1,3-benzothiazol-2-yl)-1-[4-(morpholine-4-carbonyl)piperidin-1-yl]butan-1-one
CID 38490766
1-[(3R)-3-aminopyrrolidin-1-yl]-5-(1,3-benzothiazol-2-yl)pentan-1-one
CID 119409407
5-(1,3-benzothiazol-2-yl)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]pentan-1-one
CID 34441872
1-[4-[3-(1,3-benzothiazol-2-yl)propanoyl]piperazin-1-yl]-2-methylpropan-1-one
CID 51151486

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzothiazol-2-yl)butanoyl]piperidin-4-one?
The IUPAC name of 1-[4-(1,3-benzothiazol-2-yl)butanoyl]piperidin-4-one (CID 4875623) is 1-[4-(1,3-benzothiazol-2-yl)butanoyl]piperidin-4-one.
What is the SMILES notation for 1-[4-(1,3-benzothiazol-2-yl)butanoyl]piperidin-4-one?
The canonical SMILES for 1-[4-(1,3-benzothiazol-2-yl)butanoyl]piperidin-4-one is O=C1CCN(C(=O)CCCc2nc3ccccc3s2)CC1.
What is the InChIKey of 1-[4-(1,3-benzothiazol-2-yl)butanoyl]piperidin-4-one?
The InChIKey is NOAFASUSICZDPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2S/c19-12-8-10-18(11-9-12)16(20)7-3-6-15-17-13-4-1-2-5-14(13)21-15/h1-2,4-5H,3,6-11H2.
What are the key properties of 1-[4-(1,3-benzothiazol-2-yl)butanoyl]piperidin-4-one?
1-[4-(1,3-benzothiazol-2-yl)butanoyl]piperidin-4-one has a molecular weight of 302.40 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-benzothiazol-2-yl)butanoyl]piperidin-4-one is sourced from PubChem (CID 4875623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).