1-[2-(4-aminopiperazin-1-yl)-2-oxoethyl]-6-chloro-[1,3]thiazolo[5,4-b]pyridin-2-one

C12H14ClN5O2S — CID 21278832

IUPAC1-[2-(4-aminopiperazin-1-yl)-2-oxoethyl]-6-chloro-[1,3]thiazolo[5,4-b]pyridin-2-one
SMILESNN1CCN(C(=O)Cn2c(=O)sc3ncc(Cl)cc32)CC1
InChIInChI=1S/C12H14ClN5O2S/c13-8-5-9-11(15-6-8)21-12(20)18(9)7-10(19)16-1-3-17(14)4-2-16/h5-6H,1-4,7,14H2
InChIKeyIHYXWMOSBUDKSE-UHFFFAOYSA-N
MW327.80 g/mol
LogP0.13
Rot. Bonds2

About 1-[2-(4-aminopiperazin-1-yl)-2-oxoethyl]-6-chloro-[1,3]thiazolo[5,4-b]pyridin-2-one

1-[2-(4-aminopiperazin-1-yl)-2-oxoethyl]-6-chloro-[1,3]thiazolo[5,4-b]pyridin-2-one (PubChem CID 21278832) has the molecular formula C12H14ClN5O2S and a molecular weight of 327.80 g/mol. Its IUPAC name is 1-[2-(4-aminopiperazin-1-yl)-2-oxoethyl]-6-chloro-[1,3]thiazolo[5,4-b]pyridin-2-one.

Molecular Properties

Compound Name1-[2-(4-aminopiperazin-1-yl)-2-oxoethyl]-6-chloro-[1,3]thiazolo[5,4-b]pyridin-2-one
PubChem CID21278832
Molecular FormulaC12H14ClN5O2S
Molecular Weight327.80 g/mol
Exact Mass327.06
IUPAC Name1-[2-(4-aminopiperazin-1-yl)-2-oxoethyl]-6-chloro-[1,3]thiazolo[5,4-b]pyridin-2-one
SMILESNN1CCN(C(=O)Cn2c(=O)sc3ncc(Cl)cc32)CC1
InChIInChI=1S/C12H14ClN5O2S/c13-8-5-9-11(15-6-8)21-12(20)18(9)7-10(19)16-1-3-17(14)4-2-16/h5-6H,1-4,7,14H2
InChIKeyIHYXWMOSBUDKSE-UHFFFAOYSA-N
XLogP0.13
TPSA84.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.80
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-aminopiperazin-1-yl)-2-oxoethyl]-6-chloro-[1,3]thiazolo[5,4-b]pyridin-2-one?
The IUPAC name of 1-[2-(4-aminopiperazin-1-yl)-2-oxoethyl]-6-chloro-[1,3]thiazolo[5,4-b]pyridin-2-one (CID 21278832) is 1-[2-(4-aminopiperazin-1-yl)-2-oxoethyl]-6-chloro-[1,3]thiazolo[5,4-b]pyridin-2-one.
What is the SMILES notation for 1-[2-(4-aminopiperazin-1-yl)-2-oxoethyl]-6-chloro-[1,3]thiazolo[5,4-b]pyridin-2-one?
The canonical SMILES for 1-[2-(4-aminopiperazin-1-yl)-2-oxoethyl]-6-chloro-[1,3]thiazolo[5,4-b]pyridin-2-one is NN1CCN(C(=O)Cn2c(=O)sc3ncc(Cl)cc32)CC1.
What is the InChIKey of 1-[2-(4-aminopiperazin-1-yl)-2-oxoethyl]-6-chloro-[1,3]thiazolo[5,4-b]pyridin-2-one?
The InChIKey is IHYXWMOSBUDKSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN5O2S/c13-8-5-9-11(15-6-8)21-12(20)18(9)7-10(19)16-1-3-17(14)4-2-16/h5-6H,1-4,7,14H2.
What are the key properties of 1-[2-(4-aminopiperazin-1-yl)-2-oxoethyl]-6-chloro-[1,3]thiazolo[5,4-b]pyridin-2-one?
1-[2-(4-aminopiperazin-1-yl)-2-oxoethyl]-6-chloro-[1,3]thiazolo[5,4-b]pyridin-2-one has a molecular weight of 327.80 g/mol, XLogP of 0.13, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-aminopiperazin-1-yl)-2-oxoethyl]-6-chloro-[1,3]thiazolo[5,4-b]pyridin-2-one is sourced from PubChem (CID 21278832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).