2-methyl-N-[4-[2-oxo-2-(2-pyridin-3-ylpiperazin-1-yl)ethyl]-1,3-thiazol-2-yl]propanamide;dihydrochloride

C18H25Cl2N5O2S — CID 120730837

IUPAC2-methyl-N-[4-[2-oxo-2-(2-pyridin-3-ylpiperazin-1-yl)ethyl]-1,3-thiazol-2-yl]propanamide;dihydrochloride
SMILESCC(C)C(=O)Nc1nc(CC(=O)N2CCNCC2c2cccnc2)cs1.Cl.Cl
InChIInChI=1S/C18H23N5O2S.2ClH/c1-12(2)17(25)22-18-21-14(11-26-18)8-16(24)23-7-6-20-10-15(23)13-4-3-5-19-9-13;;/h3-5,9,11-12,15,20H,6-8,10H2,1-2H3,(H,21,22,25);2*1H
InChIKeyAGWLEEWVAMQXAM-UHFFFAOYSA-N
MW446.40 g/mol
LogP2.69
Rot. Bonds5

About 2-methyl-N-[4-[2-oxo-2-(2-pyridin-3-ylpiperazin-1-yl)ethyl]-1,3-thiazol-2-yl]propanamide;dihydrochloride

2-methyl-N-[4-[2-oxo-2-(2-pyridin-3-ylpiperazin-1-yl)ethyl]-1,3-thiazol-2-yl]propanamide;dihydrochloride (PubChem CID 120730837) has the molecular formula C18H25Cl2N5O2S and a molecular weight of 446.40 g/mol. Its IUPAC name is 2-methyl-N-[4-[2-oxo-2-(2-pyridin-3-ylpiperazin-1-yl)ethyl]-1,3-thiazol-2-yl]propanamide;dihydrochloride.

Molecular Properties

Compound Name2-methyl-N-[4-[2-oxo-2-(2-pyridin-3-ylpiperazin-1-yl)ethyl]-1,3-thiazol-2-yl]propanamide;dihydrochloride
PubChem CID120730837
Molecular FormulaC18H25Cl2N5O2S
Molecular Weight446.40 g/mol
Exact Mass445.11
IUPAC Name2-methyl-N-[4-[2-oxo-2-(2-pyridin-3-ylpiperazin-1-yl)ethyl]-1,3-thiazol-2-yl]propanamide;dihydrochloride
SMILESCC(C)C(=O)Nc1nc(CC(=O)N2CCNCC2c2cccnc2)cs1.Cl.Cl
InChIInChI=1S/C18H23N5O2S.2ClH/c1-12(2)17(25)22-18-21-14(11-26-18)8-16(24)23-7-6-20-10-15(23)13-4-3-5-19-9-13;;/h3-5,9,11-12,15,20H,6-8,10H2,1-2H3,(H,21,22,25);2*1H
InChIKeyAGWLEEWVAMQXAM-UHFFFAOYSA-N
XLogP2.69
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.40
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2,2-dimethyl-N-[4-[2-oxo-2-(2-pyridin-3-ylpiperazin-1-yl)ethyl]-1,3-thiazol-2-yl]propanamide
CID 120731282
1-(2-pyridin-3-ylpiperazin-1-yl)-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanone
CID 120728863
1-(2-pyridin-3-ylpiperazin-1-yl)-2-(2-pyridin-2-yl-1,3-thiazol-4-yl)ethanone;dihydrochloride
CID 120730871
3-methyl-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one;hydrochloride
CID 120731237
3-phenyl-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one;hydrochloride
CID 120731691
4-methyl-1-(2-pyridin-3-ylpiperazin-1-yl)pentan-1-one
CID 120729213
2-propan-2-ylsulfonyl-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone;hydrochloride
CID 120730025
2-(4-methoxyphenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone
CID 120731250
3-(4-fluorophenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one
CID 120732515
2-(4-butylphenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone;hydrochloride
CID 120730121
3-(4-ethylphenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one;hydrochloride
CID 120731922
(2-pyridin-3-ylpiperazin-1-yl)-(2,2,3,3-tetramethylcyclopropyl)methanone;hydrochloride
CID 120730545

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[4-[2-oxo-2-(2-pyridin-3-ylpiperazin-1-yl)ethyl]-1,3-thiazol-2-yl]propanamide;dihydrochloride?
The IUPAC name of 2-methyl-N-[4-[2-oxo-2-(2-pyridin-3-ylpiperazin-1-yl)ethyl]-1,3-thiazol-2-yl]propanamide;dihydrochloride (CID 120730837) is 2-methyl-N-[4-[2-oxo-2-(2-pyridin-3-ylpiperazin-1-yl)ethyl]-1,3-thiazol-2-yl]propanamide;dihydrochloride.
What is the SMILES notation for 2-methyl-N-[4-[2-oxo-2-(2-pyridin-3-ylpiperazin-1-yl)ethyl]-1,3-thiazol-2-yl]propanamide;dihydrochloride?
The canonical SMILES for 2-methyl-N-[4-[2-oxo-2-(2-pyridin-3-ylpiperazin-1-yl)ethyl]-1,3-thiazol-2-yl]propanamide;dihydrochloride is CC(C)C(=O)Nc1nc(CC(=O)N2CCNCC2c2cccnc2)cs1.Cl.Cl.
What is the InChIKey of 2-methyl-N-[4-[2-oxo-2-(2-pyridin-3-ylpiperazin-1-yl)ethyl]-1,3-thiazol-2-yl]propanamide;dihydrochloride?
The InChIKey is AGWLEEWVAMQXAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O2S.2ClH/c1-12(2)17(25)22-18-21-14(11-26-18)8-16(24)23-7-6-20-10-15(23)13-4-3-5-19-9-13;;/h3-5,9,11-12,15,20H,6-8,10H2,1-2H3,(H,21,22,25);2*1H.
What are the key properties of 2-methyl-N-[4-[2-oxo-2-(2-pyridin-3-ylpiperazin-1-yl)ethyl]-1,3-thiazol-2-yl]propanamide;dihydrochloride?
2-methyl-N-[4-[2-oxo-2-(2-pyridin-3-ylpiperazin-1-yl)ethyl]-1,3-thiazol-2-yl]propanamide;dihydrochloride has a molecular weight of 446.40 g/mol, XLogP of 2.69, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[4-[2-oxo-2-(2-pyridin-3-ylpiperazin-1-yl)ethyl]-1,3-thiazol-2-yl]propanamide;dihydrochloride is sourced from PubChem (CID 120730837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).