4-[5-[4-(2-hydroxyethyl)piperazin-1-yl]pyrazin-2-yl]-2-[(3R)-3-methylpiperidin-1-yl]-1,3-thiazole-5-carboxylic acid

C20H28N6O3S — CID 70881092

IUPAC4-[5-[4-(2-hydroxyethyl)piperazin-1-yl]pyrazin-2-yl]-2-[(3R)-3-methylpiperidin-1-yl]-1,3-thiazole-5-carboxylic acid
SMILESC[C@@H]1CCCN(c2nc(-c3cnc(N4CCN(CCO)CC4)cn3)c(C(=O)O)s2)C1
InChIInChI=1S/C20H28N6O3S/c1-14-3-2-4-26(13-14)20-23-17(18(30-20)19(28)29)15-11-22-16(12-21-15)25-7-5-24(6-8-25)9-10-27/h11-12,14,27H,2-10,13H2,1H3,(H,28,29)/t14-/m1/s1
InChIKeyQVMCQGBNOFKTPJ-CQSZACIVSA-N
MW432.55 g/mol
LogP1.65
Rot. Bonds6

About 4-[5-[4-(2-hydroxyethyl)piperazin-1-yl]pyrazin-2-yl]-2-[(3R)-3-methylpiperidin-1-yl]-1,3-thiazole-5-carboxylic acid

4-[5-[4-(2-hydroxyethyl)piperazin-1-yl]pyrazin-2-yl]-2-[(3R)-3-methylpiperidin-1-yl]-1,3-thiazole-5-carboxylic acid (PubChem CID 70881092) has the molecular formula C20H28N6O3S and a molecular weight of 432.55 g/mol. Its IUPAC name is 4-[5-[4-(2-hydroxyethyl)piperazin-1-yl]pyrazin-2-yl]-2-[(3R)-3-methylpiperidin-1-yl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-[5-[4-(2-hydroxyethyl)piperazin-1-yl]pyrazin-2-yl]-2-[(3R)-3-methylpiperidin-1-yl]-1,3-thiazole-5-carboxylic acid
PubChem CID70881092
Molecular FormulaC20H28N6O3S
Molecular Weight432.55 g/mol
Exact Mass432.19
IUPAC Name4-[5-[4-(2-hydroxyethyl)piperazin-1-yl]pyrazin-2-yl]-2-[(3R)-3-methylpiperidin-1-yl]-1,3-thiazole-5-carboxylic acid
SMILESC[C@@H]1CCCN(c2nc(-c3cnc(N4CCN(CCO)CC4)cn3)c(C(=O)O)s2)C1
InChIInChI=1S/C20H28N6O3S/c1-14-3-2-4-26(13-14)20-23-17(18(30-20)19(28)29)15-11-22-16(12-21-15)25-7-5-24(6-8-25)9-10-27/h11-12,14,27H,2-10,13H2,1H3,(H,28,29)/t14-/m1/s1
InChIKeyQVMCQGBNOFKTPJ-CQSZACIVSA-N
XLogP1.65
TPSA105.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.55
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-(2-hydroxyethyl)piperazin-1-yl]pyrazin-2-yl]-2-[(3R)-3-methylpiperidin-1-yl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-[5-[4-(2-hydroxyethyl)piperazin-1-yl]pyrazin-2-yl]-2-[(3R)-3-methylpiperidin-1-yl]-1,3-thiazole-5-carboxylic acid (CID 70881092) is 4-[5-[4-(2-hydroxyethyl)piperazin-1-yl]pyrazin-2-yl]-2-[(3R)-3-methylpiperidin-1-yl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-[5-[4-(2-hydroxyethyl)piperazin-1-yl]pyrazin-2-yl]-2-[(3R)-3-methylpiperidin-1-yl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-[5-[4-(2-hydroxyethyl)piperazin-1-yl]pyrazin-2-yl]-2-[(3R)-3-methylpiperidin-1-yl]-1,3-thiazole-5-carboxylic acid is C[C@@H]1CCCN(c2nc(-c3cnc(N4CCN(CCO)CC4)cn3)c(C(=O)O)s2)C1.
What is the InChIKey of 4-[5-[4-(2-hydroxyethyl)piperazin-1-yl]pyrazin-2-yl]-2-[(3R)-3-methylpiperidin-1-yl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is QVMCQGBNOFKTPJ-CQSZACIVSA-N. The full InChI is InChI=1S/C20H28N6O3S/c1-14-3-2-4-26(13-14)20-23-17(18(30-20)19(28)29)15-11-22-16(12-21-15)25-7-5-24(6-8-25)9-10-27/h11-12,14,27H,2-10,13H2,1H3,(H,28,29)/t14-/m1/s1.
What are the key properties of 4-[5-[4-(2-hydroxyethyl)piperazin-1-yl]pyrazin-2-yl]-2-[(3R)-3-methylpiperidin-1-yl]-1,3-thiazole-5-carboxylic acid?
4-[5-[4-(2-hydroxyethyl)piperazin-1-yl]pyrazin-2-yl]-2-[(3R)-3-methylpiperidin-1-yl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 432.55 g/mol, XLogP of 1.65, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-(2-hydroxyethyl)piperazin-1-yl]pyrazin-2-yl]-2-[(3R)-3-methylpiperidin-1-yl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 70881092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).