1-[4-(1,3-benzothiazol-2-yl)butanoyl]-4-hydroxypiperidine-4-carboxylic acid

C17H20N2O4S — CID 119250889

IUPAC1-[4-(1,3-benzothiazol-2-yl)butanoyl]-4-hydroxypiperidine-4-carboxylic acid
SMILESO=C(CCCc1nc2ccccc2s1)N1CCC(O)(C(=O)O)CC1
InChIInChI=1S/C17H20N2O4S/c20-15(19-10-8-17(23,9-11-19)16(21)22)7-3-6-14-18-12-4-1-2-5-13(12)24-14/h1-2,4-5,23H,3,6-11H2,(H,21,22)
InChIKeyBROUEUDEFNYKAC-UHFFFAOYSA-N
MW348.42 g/mol
LogP2.06
Rot. Bonds5

About 1-[4-(1,3-benzothiazol-2-yl)butanoyl]-4-hydroxypiperidine-4-carboxylic acid

1-[4-(1,3-benzothiazol-2-yl)butanoyl]-4-hydroxypiperidine-4-carboxylic acid (PubChem CID 119250889) has the molecular formula C17H20N2O4S and a molecular weight of 348.42 g/mol. Its IUPAC name is 1-[4-(1,3-benzothiazol-2-yl)butanoyl]-4-hydroxypiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-(1,3-benzothiazol-2-yl)butanoyl]-4-hydroxypiperidine-4-carboxylic acid
PubChem CID119250889
Molecular FormulaC17H20N2O4S
Molecular Weight348.42 g/mol
Exact Mass348.11
IUPAC Name1-[4-(1,3-benzothiazol-2-yl)butanoyl]-4-hydroxypiperidine-4-carboxylic acid
SMILESO=C(CCCc1nc2ccccc2s1)N1CCC(O)(C(=O)O)CC1
InChIInChI=1S/C17H20N2O4S/c20-15(19-10-8-17(23,9-11-19)16(21)22)7-3-6-14-18-12-4-1-2-5-13(12)24-14/h1-2,4-5,23H,3,6-11H2,(H,21,22)
InChIKeyBROUEUDEFNYKAC-UHFFFAOYSA-N
XLogP2.06
TPSA90.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(1,3-benzothiazol-2-yl)butanoyl]piperidin-4-one
CID 4875623
5-(1,3-benzothiazol-2-yl)-1-(4-benzoylpiperazin-1-yl)pentan-1-one
CID 31363186
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-5-(1,3-benzothiazol-2-yl)pentan-1-one
CID 120808073
(3R)-1-[4-(1,3-benzothiazol-2-yl)butanoyl]pyrrolidine-3-carboxylic acid
CID 125149514
3-(1,3-benzothiazol-2-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 60629326
1-(4-amino-3,3-dimethylpiperidin-1-yl)-4-(1,3-benzothiazol-2-yl)butan-1-one;dihydrochloride
CID 120817295
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
2-[(2R)-4-[4-(1,3-benzothiazol-2-yl)butanoyl]morpholin-2-yl]acetic acid
CID 124704903
2-[4-[4-(1,3-benzothiazol-2-yl)butanoyl]morpholin-2-yl]acetic acid
CID 119247708

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzothiazol-2-yl)butanoyl]-4-hydroxypiperidine-4-carboxylic acid?
The IUPAC name of 1-[4-(1,3-benzothiazol-2-yl)butanoyl]-4-hydroxypiperidine-4-carboxylic acid (CID 119250889) is 1-[4-(1,3-benzothiazol-2-yl)butanoyl]-4-hydroxypiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[4-(1,3-benzothiazol-2-yl)butanoyl]-4-hydroxypiperidine-4-carboxylic acid?
The canonical SMILES for 1-[4-(1,3-benzothiazol-2-yl)butanoyl]-4-hydroxypiperidine-4-carboxylic acid is O=C(CCCc1nc2ccccc2s1)N1CCC(O)(C(=O)O)CC1.
What is the InChIKey of 1-[4-(1,3-benzothiazol-2-yl)butanoyl]-4-hydroxypiperidine-4-carboxylic acid?
The InChIKey is BROUEUDEFNYKAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4S/c20-15(19-10-8-17(23,9-11-19)16(21)22)7-3-6-14-18-12-4-1-2-5-13(12)24-14/h1-2,4-5,23H,3,6-11H2,(H,21,22).
What are the key properties of 1-[4-(1,3-benzothiazol-2-yl)butanoyl]-4-hydroxypiperidine-4-carboxylic acid?
1-[4-(1,3-benzothiazol-2-yl)butanoyl]-4-hydroxypiperidine-4-carboxylic acid has a molecular weight of 348.42 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-benzothiazol-2-yl)butanoyl]-4-hydroxypiperidine-4-carboxylic acid is sourced from PubChem (CID 119250889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).