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

C13H18N4O3S — CID 78923072

IUPAC(2R)-1-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@H]1CCCN1C(=O)N1CCN(c2nccs2)CC1
InChIInChI=1S/C13H18N4O3S/c18-11(19)10-2-1-4-17(10)13(20)16-7-5-15(6-8-16)12-14-3-9-21-12/h3,9-10H,1-2,4-8H2,(H,18,19)/t10-/m1/s1
InChIKeyGSKKBYHSCXHKBK-SNVBAGLBSA-N
MW310.38 g/mol
LogP0.93
Rot. Bonds2

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

(2R)-1-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 78923072) has the molecular formula C13H18N4O3S and a molecular weight of 310.38 g/mol. Its IUPAC name is (2R)-1-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]pyrrolidine-2-carboxylic acid
PubChem CID78923072
Molecular FormulaC13H18N4O3S
Molecular Weight310.38 g/mol
Exact Mass310.11
IUPAC Name(2R)-1-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@H]1CCCN1C(=O)N1CCN(c2nccs2)CC1
InChIInChI=1S/C13H18N4O3S/c18-11(19)10-2-1-4-17(10)13(20)16-7-5-15(6-8-16)12-14-3-9-21-12/h3,9-10H,1-2,4-8H2,(H,18,19)/t10-/m1/s1
InChIKeyGSKKBYHSCXHKBK-SNVBAGLBSA-N
XLogP0.93
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]-1,3-thiazolidine-4-carboxylic acid
CID 61184439
(4R)-3-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]-1,3-thiazolidine-4-carboxylic acid
CID 61185674
1-[(2R)-2-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]pyrrolidin-1-yl]ethanone
CID 94551535
1-[(2S)-2-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]pyrrolidin-1-yl]ethanone
CID 75479662
cyclopropyl-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 53498835
[4-(1,3-thiazol-2-yl)piperazin-1-yl]-[1-(thiophene-2-carbonyl)piperidin-2-yl]methanone
CID 24675829
(2S)-1-(pyrrolidine-1-carbonyl)pyrrolidine-2-carboxylic acid
CID 28509820
(3R)-1-(1,3-thiazol-2-yl)piperidine-3-carboxylic acid
CID 30072707
2-amino-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]ethanone
CID 83634826
[(2S)-oxolan-2-yl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 95129829
[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 24618166
(2R)-1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbonyl]piperidine-2-carboxylic acid
CID 99639870

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R)-1-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]pyrrolidine-2-carboxylic acid (CID 78923072) is (2R)-1-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@H]1CCCN1C(=O)N1CCN(c2nccs2)CC1.
What is the InChIKey of (2R)-1-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is GSKKBYHSCXHKBK-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H18N4O3S/c18-11(19)10-2-1-4-17(10)13(20)16-7-5-15(6-8-16)12-14-3-9-21-12/h3,9-10H,1-2,4-8H2,(H,18,19)/t10-/m1/s1.
What are the key properties of (2R)-1-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]pyrrolidine-2-carboxylic acid?
(2R)-1-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 310.38 g/mol, XLogP of 0.93, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 78923072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).