5-(1,3-benzothiazol-2-yl)-1-[4-(ethylaminomethyl)piperidin-1-yl]pentan-1-one

C20H29N3OS — CID 119644362

IUPAC5-(1,3-benzothiazol-2-yl)-1-[4-(ethylaminomethyl)piperidin-1-yl]pentan-1-one
SMILESCCNCC1CCN(C(=O)CCCCc2nc3ccccc3s2)CC1
InChIInChI=1S/C20H29N3OS/c1-2-21-15-16-11-13-23(14-12-16)20(24)10-6-5-9-19-22-17-7-3-4-8-18(17)25-19/h3-4,7-8,16,21H,2,5-6,9-15H2,1H3
InChIKeyPIKPRTTXOSGPGA-UHFFFAOYSA-N
MW359.54 g/mol
LogP3.86
Rot. Bonds8

About 5-(1,3-benzothiazol-2-yl)-1-[4-(ethylaminomethyl)piperidin-1-yl]pentan-1-one

5-(1,3-benzothiazol-2-yl)-1-[4-(ethylaminomethyl)piperidin-1-yl]pentan-1-one (PubChem CID 119644362) has the molecular formula C20H29N3OS and a molecular weight of 359.54 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-2-yl)-1-[4-(ethylaminomethyl)piperidin-1-yl]pentan-1-one.

Molecular Properties

Compound Name5-(1,3-benzothiazol-2-yl)-1-[4-(ethylaminomethyl)piperidin-1-yl]pentan-1-one
PubChem CID119644362
Molecular FormulaC20H29N3OS
Molecular Weight359.54 g/mol
Exact Mass359.20
IUPAC Name5-(1,3-benzothiazol-2-yl)-1-[4-(ethylaminomethyl)piperidin-1-yl]pentan-1-one
SMILESCCNCC1CCN(C(=O)CCCCc2nc3ccccc3s2)CC1
InChIInChI=1S/C20H29N3OS/c1-2-21-15-16-11-13-23(14-12-16)20(24)10-6-5-9-19-22-17-7-3-4-8-18(17)25-19/h3-4,7-8,16,21H,2,5-6,9-15H2,1H3
InChIKeyPIKPRTTXOSGPGA-UHFFFAOYSA-N
XLogP3.86
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.54
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(1,3-benzothiazol-2-yl)-1-[4-(methylaminomethyl)piperidin-1-yl]butan-1-one;dihydrochloride
CID 119546602
1-[(3R)-3-aminopyrrolidin-1-yl]-5-(1,3-benzothiazol-2-yl)pentan-1-one
CID 119409407
3-(1,3-benzothiazol-2-yl)-1-[4-(hydroxymethyl)piperidin-1-yl]propan-1-one
CID 60958041
5-(1,3-benzothiazol-2-yl)-1-[3-(methylamino)piperidin-1-yl]pentan-1-one
CID 119487769
methyl 1-[3-(1,3-benzothiazol-2-yl)propanoyl]piperidine-4-carboxylate
CID 2516173
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
1-[4-(1,3-benzothiazol-2-yl)butanoyl]piperidin-4-one
CID 4875623
5-(1,3-benzothiazol-2-yl)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]pentan-1-one
CID 29363641
(2S)-1-[5-(1,3-benzothiazol-2-yl)pentanoyl]pyrrolidine-2-carboxylic acid
CID 119365501
4-(1,3-benzothiazol-2-yl)-1-[4-(morpholine-4-carbonyl)piperidin-1-yl]butan-1-one
CID 38490766
1-(4-amino-3,3-dimethylpiperidin-1-yl)-4-(1,3-benzothiazol-2-yl)butan-1-one;dihydrochloride
CID 120817295

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-2-yl)-1-[4-(ethylaminomethyl)piperidin-1-yl]pentan-1-one?
The IUPAC name of 5-(1,3-benzothiazol-2-yl)-1-[4-(ethylaminomethyl)piperidin-1-yl]pentan-1-one (CID 119644362) is 5-(1,3-benzothiazol-2-yl)-1-[4-(ethylaminomethyl)piperidin-1-yl]pentan-1-one.
What is the SMILES notation for 5-(1,3-benzothiazol-2-yl)-1-[4-(ethylaminomethyl)piperidin-1-yl]pentan-1-one?
The canonical SMILES for 5-(1,3-benzothiazol-2-yl)-1-[4-(ethylaminomethyl)piperidin-1-yl]pentan-1-one is CCNCC1CCN(C(=O)CCCCc2nc3ccccc3s2)CC1.
What is the InChIKey of 5-(1,3-benzothiazol-2-yl)-1-[4-(ethylaminomethyl)piperidin-1-yl]pentan-1-one?
The InChIKey is PIKPRTTXOSGPGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3OS/c1-2-21-15-16-11-13-23(14-12-16)20(24)10-6-5-9-19-22-17-7-3-4-8-18(17)25-19/h3-4,7-8,16,21H,2,5-6,9-15H2,1H3.
What are the key properties of 5-(1,3-benzothiazol-2-yl)-1-[4-(ethylaminomethyl)piperidin-1-yl]pentan-1-one?
5-(1,3-benzothiazol-2-yl)-1-[4-(ethylaminomethyl)piperidin-1-yl]pentan-1-one has a molecular weight of 359.54 g/mol, XLogP of 3.86, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzothiazol-2-yl)-1-[4-(ethylaminomethyl)piperidin-1-yl]pentan-1-one is sourced from PubChem (CID 119644362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).