1-[1-(1,3-benzothiazol-2-yl)piperidine-4-carbonyl]piperidine-2-carboxylic acid

C19H23N3O3S — CID 102561478

IUPAC1-[1-(1,3-benzothiazol-2-yl)piperidine-4-carbonyl]piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1C(=O)C1CCN(c2nc3ccccc3s2)CC1
InChIInChI=1S/C19H23N3O3S/c23-17(22-10-4-3-6-15(22)18(24)25)13-8-11-21(12-9-13)19-20-14-5-1-2-7-16(14)26-19/h1-2,5,7,13,15H,3-4,6,8-12H2,(H,24,25)
InChIKeyPQQJAWOSLUWQBO-UHFFFAOYSA-N
MW373.48 g/mol
LogP2.98
Rot. Bonds3

About 1-[1-(1,3-benzothiazol-2-yl)piperidine-4-carbonyl]piperidine-2-carboxylic acid

1-[1-(1,3-benzothiazol-2-yl)piperidine-4-carbonyl]piperidine-2-carboxylic acid (PubChem CID 102561478) has the molecular formula C19H23N3O3S and a molecular weight of 373.48 g/mol. Its IUPAC name is 1-[1-(1,3-benzothiazol-2-yl)piperidine-4-carbonyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[1-(1,3-benzothiazol-2-yl)piperidine-4-carbonyl]piperidine-2-carboxylic acid
PubChem CID102561478
Molecular FormulaC19H23N3O3S
Molecular Weight373.48 g/mol
Exact Mass373.15
IUPAC Name1-[1-(1,3-benzothiazol-2-yl)piperidine-4-carbonyl]piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1C(=O)C1CCN(c2nc3ccccc3s2)CC1
InChIInChI=1S/C19H23N3O3S/c23-17(22-10-4-3-6-15(22)18(24)25)13-8-11-21(12-9-13)19-20-14-5-1-2-7-16(14)26-19/h1-2,5,7,13,15H,3-4,6,8-12H2,(H,24,25)
InChIKeyPQQJAWOSLUWQBO-UHFFFAOYSA-N
XLogP2.98
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.48
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-1-[1-(1,3-benzothiazol-2-yl)piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid
CID 119370865
[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 46808360
1-(1,3-benzothiazol-2-yl)pyrrolidine-2-carboxylic acid
CID 16783768
[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 90609321
(2R)-1-(2,3-dihydro-1H-indene-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 106892375
1-(1,3-benzothiazol-2-yl)-N-(4-methylphenyl)piperidine-4-carboxamide
CID 90609323
3-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]propanoic acid
CID 62215979
[1-(1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-thiomorpholin-4-ylmethanone
CID 165435526
[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-cyclopropylmethanone
CID 51471043
(2S)-1-[3-(1,3-benzothiazol-2-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 53211320
(2S)-1-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]pyrrolidine-2-carboxylic acid
CID 61136201
1-(1,3-benzothiazol-2-yl)-N-(4-methoxyphenyl)piperidine-4-carboxamide
CID 43815632

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,3-benzothiazol-2-yl)piperidine-4-carbonyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[1-(1,3-benzothiazol-2-yl)piperidine-4-carbonyl]piperidine-2-carboxylic acid (CID 102561478) is 1-[1-(1,3-benzothiazol-2-yl)piperidine-4-carbonyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[1-(1,3-benzothiazol-2-yl)piperidine-4-carbonyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[1-(1,3-benzothiazol-2-yl)piperidine-4-carbonyl]piperidine-2-carboxylic acid is O=C(O)C1CCCCN1C(=O)C1CCN(c2nc3ccccc3s2)CC1.
What is the InChIKey of 1-[1-(1,3-benzothiazol-2-yl)piperidine-4-carbonyl]piperidine-2-carboxylic acid?
The InChIKey is PQQJAWOSLUWQBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3S/c23-17(22-10-4-3-6-15(22)18(24)25)13-8-11-21(12-9-13)19-20-14-5-1-2-7-16(14)26-19/h1-2,5,7,13,15H,3-4,6,8-12H2,(H,24,25).
What are the key properties of 1-[1-(1,3-benzothiazol-2-yl)piperidine-4-carbonyl]piperidine-2-carboxylic acid?
1-[1-(1,3-benzothiazol-2-yl)piperidine-4-carbonyl]piperidine-2-carboxylic acid has a molecular weight of 373.48 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1,3-benzothiazol-2-yl)piperidine-4-carbonyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 102561478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).