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

C18H25N3OS — CID 119487769

IUPAC5-(1,3-benzothiazol-2-yl)-1-[3-(methylamino)piperidin-1-yl]pentan-1-one
SMILESCNC1CCCN(C(=O)CCCCc2nc3ccccc3s2)C1
InChIInChI=1S/C18H25N3OS/c1-19-14-7-6-12-21(13-14)18(22)11-5-4-10-17-20-15-8-2-3-9-16(15)23-17/h2-3,8-9,14,19H,4-7,10-13H2,1H3
InChIKeyGBIBRIMTRJXDKM-UHFFFAOYSA-N
MW331.48 g/mol
LogP3.22
Rot. Bonds6

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

5-(1,3-benzothiazol-2-yl)-1-[3-(methylamino)piperidin-1-yl]pentan-1-one (PubChem CID 119487769) has the molecular formula C18H25N3OS and a molecular weight of 331.48 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-2-yl)-1-[3-(methylamino)piperidin-1-yl]pentan-1-one.

Molecular Properties

Compound Name5-(1,3-benzothiazol-2-yl)-1-[3-(methylamino)piperidin-1-yl]pentan-1-one
PubChem CID119487769
Molecular FormulaC18H25N3OS
Molecular Weight331.48 g/mol
Exact Mass331.17
IUPAC Name5-(1,3-benzothiazol-2-yl)-1-[3-(methylamino)piperidin-1-yl]pentan-1-one
SMILESCNC1CCCN(C(=O)CCCCc2nc3ccccc3s2)C1
InChIInChI=1S/C18H25N3OS/c1-19-14-7-6-12-21(13-14)18(22)11-5-4-10-17-20-15-8-2-3-9-16(15)23-17/h2-3,8-9,14,19H,4-7,10-13H2,1H3
InChIKeyGBIBRIMTRJXDKM-UHFFFAOYSA-N
XLogP3.22
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.48
LogP ≤ 53.22
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

1-[(3R)-3-aminopyrrolidin-1-yl]-5-(1,3-benzothiazol-2-yl)pentan-1-one
CID 119409407
(3R)-1-[4-(1,3-benzothiazol-2-yl)butanoyl]pyrrolidine-3-carboxylic acid
CID 125149514
5-(1,3-benzothiazol-2-yl)-1-[4-(ethylaminomethyl)piperidin-1-yl]pentan-1-one
CID 119644362
tert-butyl N-[(1R)-1-[(3R)-1-[4-(1,3-benzothiazol-2-yl)butanoyl]piperidin-3-yl]ethyl]carbamate
CID 96541332
1-[4-(1,3-benzothiazol-2-yl)butanoyl]-N-(3-methyl-2-pyridinyl)piperidine-3-carboxamide
CID 55895664
4-(1,3-benzothiazol-2-yl)-1-[4-(methylaminomethyl)piperidin-1-yl]butan-1-one;dihydrochloride
CID 119546602
(2S)-1-[5-(1,3-benzothiazol-2-yl)pentanoyl]pyrrolidine-2-carboxylic acid
CID 119365501
3-(1,3-benzothiazol-2-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 60629326
5-(1,3-benzothiazol-2-yl)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]pentan-1-one
CID 34441872
5-(1,3-benzothiazol-2-yl)-1-(4-benzoylpiperazin-1-yl)pentan-1-one
CID 31363186
2-[4-[5-(1,3-benzothiazol-2-yl)pentanoyl]morpholin-2-yl]acetic acid
CID 119247998
3-(1,3-benzothiazol-2-yl)-1-(3-hydroxypyrrolidin-1-yl)propan-1-one
CID 55131918

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-2-yl)-1-[3-(methylamino)piperidin-1-yl]pentan-1-one?
The IUPAC name of 5-(1,3-benzothiazol-2-yl)-1-[3-(methylamino)piperidin-1-yl]pentan-1-one (CID 119487769) is 5-(1,3-benzothiazol-2-yl)-1-[3-(methylamino)piperidin-1-yl]pentan-1-one.
What is the SMILES notation for 5-(1,3-benzothiazol-2-yl)-1-[3-(methylamino)piperidin-1-yl]pentan-1-one?
The canonical SMILES for 5-(1,3-benzothiazol-2-yl)-1-[3-(methylamino)piperidin-1-yl]pentan-1-one is CNC1CCCN(C(=O)CCCCc2nc3ccccc3s2)C1.
What is the InChIKey of 5-(1,3-benzothiazol-2-yl)-1-[3-(methylamino)piperidin-1-yl]pentan-1-one?
The InChIKey is GBIBRIMTRJXDKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3OS/c1-19-14-7-6-12-21(13-14)18(22)11-5-4-10-17-20-15-8-2-3-9-16(15)23-17/h2-3,8-9,14,19H,4-7,10-13H2,1H3.
What are the key properties of 5-(1,3-benzothiazol-2-yl)-1-[3-(methylamino)piperidin-1-yl]pentan-1-one?
5-(1,3-benzothiazol-2-yl)-1-[3-(methylamino)piperidin-1-yl]pentan-1-one has a molecular weight of 331.48 g/mol, XLogP of 3.22, 6 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-[3-(methylamino)piperidin-1-yl]pentan-1-one is sourced from PubChem (CID 119487769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).