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

C12H16N4O3S2 — CID 61185674

IUPAC(4R)-3-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]-1,3-thiazolidine-4-carboxylic acid
SMILESO=C(O)[C@@H]1CSCN1C(=O)N1CCN(c2nccs2)CC1
InChIInChI=1S/C12H16N4O3S2/c17-10(18)9-7-20-8-16(9)12(19)15-4-2-14(3-5-15)11-13-1-6-21-11/h1,6,9H,2-5,7-8H2,(H,17,18)/t9-/m0/s1
InChIKeyJEUBGPCBYXWOIT-VIFPVBQESA-N
MW328.42 g/mol
LogP0.84
Rot. Bonds2

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

(4R)-3-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 61185674) has the molecular formula C12H16N4O3S2 and a molecular weight of 328.42 g/mol. Its IUPAC name is (4R)-3-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(4R)-3-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]-1,3-thiazolidine-4-carboxylic acid
PubChem CID61185674
Molecular FormulaC12H16N4O3S2
Molecular Weight328.42 g/mol
Exact Mass328.07
IUPAC Name(4R)-3-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]-1,3-thiazolidine-4-carboxylic acid
SMILESO=C(O)[C@@H]1CSCN1C(=O)N1CCN(c2nccs2)CC1
InChIInChI=1S/C12H16N4O3S2/c17-10(18)9-7-20-8-16(9)12(19)15-4-2-14(3-5-15)11-13-1-6-21-11/h1,6,9H,2-5,7-8H2,(H,17,18)/t9-/m0/s1
InChIKeyJEUBGPCBYXWOIT-VIFPVBQESA-N
XLogP0.84
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]-1,3-thiazolidine-4-carboxylic acid
CID 61184439
(2R)-1-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]pyrrolidine-2-carboxylic acid
CID 78923072
3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 61187263
(4R)-3-(azepane-1-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 61188708
cyclopropyl-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 53498835
(4R)-3-(4-cyclopropylpiperazine-1-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 61442801
(4R)-3-(1,3-thiazol-2-ylmethylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid
CID 54963071
(4R)-3-[4-(cyclopropylmethyl)piperazine-1-carbonyl]-1,3-thiazolidine-4-carboxylic acid
CID 61443039
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
3-[4-(2-methylpropyl)piperazine-1-carbonyl]-1,3-thiazolidine-4-carboxylic acid
CID 62775391
(4R)-3-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-1,3-thiazolidine-4-carboxylic acid
CID 62969694

Frequently Asked Questions

What is the IUPAC name of (4R)-3-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (4R)-3-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]-1,3-thiazolidine-4-carboxylic acid (CID 61185674) is (4R)-3-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (4R)-3-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (4R)-3-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]-1,3-thiazolidine-4-carboxylic acid is O=C(O)[C@@H]1CSCN1C(=O)N1CCN(c2nccs2)CC1.
What is the InChIKey of (4R)-3-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is JEUBGPCBYXWOIT-VIFPVBQESA-N. The full InChI is InChI=1S/C12H16N4O3S2/c17-10(18)9-7-20-8-16(9)12(19)15-4-2-14(3-5-15)11-13-1-6-21-11/h1,6,9H,2-5,7-8H2,(H,17,18)/t9-/m0/s1.
What are the key properties of (4R)-3-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]-1,3-thiazolidine-4-carboxylic acid?
(4R)-3-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 328.42 g/mol, XLogP of 0.84, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 61185674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).