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

C18H21N3O3S — CID 119370865

IUPAC(2R)-1-[1-(1,3-benzothiazol-2-yl)piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@H]1CCCN1C(=O)C1CCN(c2nc3ccccc3s2)CC1
InChIInChI=1S/C18H21N3O3S/c22-16(21-9-3-5-14(21)17(23)24)12-7-10-20(11-8-12)18-19-13-4-1-2-6-15(13)25-18/h1-2,4,6,12,14H,3,5,7-11H2,(H,23,24)/t14-/m1/s1
InChIKeyBZMHHGOKGDMHSY-CQSZACIVSA-N
MW359.45 g/mol
LogP2.59
Rot. Bonds3

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

(2R)-1-[1-(1,3-benzothiazol-2-yl)piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 119370865) has the molecular formula C18H21N3O3S and a molecular weight of 359.45 g/mol. Its IUPAC name is (2R)-1-[1-(1,3-benzothiazol-2-yl)piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[1-(1,3-benzothiazol-2-yl)piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid
PubChem CID119370865
Molecular FormulaC18H21N3O3S
Molecular Weight359.45 g/mol
Exact Mass359.13
IUPAC Name(2R)-1-[1-(1,3-benzothiazol-2-yl)piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@H]1CCCN1C(=O)C1CCN(c2nc3ccccc3s2)CC1
InChIInChI=1S/C18H21N3O3S/c22-16(21-9-3-5-14(21)17(23)24)12-7-10-20(11-8-12)18-19-13-4-1-2-6-15(13)25-18/h1-2,4,6,12,14H,3,5,7-11H2,(H,23,24)/t14-/m1/s1
InChIKeyBZMHHGOKGDMHSY-CQSZACIVSA-N
XLogP2.59
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-(1,3-benzothiazol-2-yl)piperidine-4-carbonyl]piperidine-2-carboxylic acid
CID 102561478
[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
[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-cyclopropylmethanone
CID 51471043
(2S)-1-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]pyrrolidine-2-carboxylic acid
CID 61136201
(2S)-1-[3-(1,3-benzothiazol-2-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 53211320
methyl (2S)-1-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]pyrrolidine-2-carboxylate
CID 136589227
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

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[1-(1,3-benzothiazol-2-yl)piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R)-1-[1-(1,3-benzothiazol-2-yl)piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid (CID 119370865) is (2R)-1-[1-(1,3-benzothiazol-2-yl)piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-[1-(1,3-benzothiazol-2-yl)piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-[1-(1,3-benzothiazol-2-yl)piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@H]1CCCN1C(=O)C1CCN(c2nc3ccccc3s2)CC1.
What is the InChIKey of (2R)-1-[1-(1,3-benzothiazol-2-yl)piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is BZMHHGOKGDMHSY-CQSZACIVSA-N. The full InChI is InChI=1S/C18H21N3O3S/c22-16(21-9-3-5-14(21)17(23)24)12-7-10-20(11-8-12)18-19-13-4-1-2-6-15(13)25-18/h1-2,4,6,12,14H,3,5,7-11H2,(H,23,24)/t14-/m1/s1.
What are the key properties of (2R)-1-[1-(1,3-benzothiazol-2-yl)piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid?
(2R)-1-[1-(1,3-benzothiazol-2-yl)piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 359.45 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[1-(1,3-benzothiazol-2-yl)piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 119370865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).