(4-tert-butyl-1,3-thiazol-5-yl)-(3-methylpiperazin-1-yl)methanone;dihydrochloride

C13H23Cl2N3OS — CID 119577957

IUPAC(4-tert-butyl-1,3-thiazol-5-yl)-(3-methylpiperazin-1-yl)methanone;dihydrochloride
SMILESCC1CN(C(=O)c2scnc2C(C)(C)C)CCN1.Cl.Cl
InChIInChI=1S/C13H21N3OS.2ClH/c1-9-7-16(6-5-14-9)12(17)10-11(13(2,3)4)15-8-18-10;;/h8-9,14H,5-7H2,1-4H3;2*1H
InChIKeyXXECXXBSNXEKLK-UHFFFAOYSA-N
MW340.32 g/mol
LogP2.72
Rot. Bonds1

About (4-tert-butyl-1,3-thiazol-5-yl)-(3-methylpiperazin-1-yl)methanone;dihydrochloride

(4-tert-butyl-1,3-thiazol-5-yl)-(3-methylpiperazin-1-yl)methanone;dihydrochloride (PubChem CID 119577957) has the molecular formula C13H23Cl2N3OS and a molecular weight of 340.32 g/mol. Its IUPAC name is (4-tert-butyl-1,3-thiazol-5-yl)-(3-methylpiperazin-1-yl)methanone;dihydrochloride.

Molecular Properties

Compound Name(4-tert-butyl-1,3-thiazol-5-yl)-(3-methylpiperazin-1-yl)methanone;dihydrochloride
PubChem CID119577957
Molecular FormulaC13H23Cl2N3OS
Molecular Weight340.32 g/mol
Exact Mass339.09
IUPAC Name(4-tert-butyl-1,3-thiazol-5-yl)-(3-methylpiperazin-1-yl)methanone;dihydrochloride
SMILESCC1CN(C(=O)c2scnc2C(C)(C)C)CCN1.Cl.Cl
InChIInChI=1S/C13H21N3OS.2ClH/c1-9-7-16(6-5-14-9)12(17)10-11(13(2,3)4)15-8-18-10;;/h8-9,14H,5-7H2,1-4H3;2*1H
InChIKeyXXECXXBSNXEKLK-UHFFFAOYSA-N
XLogP2.72
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.32
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-tert-butyl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 119353708
(3-methylpiperazin-1-yl)-(4-methylthiadiazol-5-yl)methanone
CID 65447853
[(3R)-3-methylpiperazin-1-yl]-(4-methylthiadiazol-5-yl)methanone
CID 81428397
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-tert-butyl-1,3-thiazol-5-yl)methanone;dihydrochloride
CID 120807874
[(3R)-3-methylpiperazin-1-yl]-(3-methylthiophen-2-yl)methanone
CID 81427148
(4-tert-butyl-1,3-thiazol-5-yl)-[(2S)-2-(4-methyl-1,2,4-triazol-3-yl)morpholin-4-yl]methanone
CID 129338537
(5-tert-butyl-1H-pyrazol-3-yl)-(3-methylpiperazin-1-yl)methanone
CID 119580078
N,N-dimethyl-2-(3-methylpiperazine-1-carbonyl)thiophene-3-sulfonamide
CID 119577922
[(3R)-3-methylpiperazin-1-yl]-(2-methyl-1,3-thiazol-5-yl)methanone
CID 105056306
[(3S)-3-methylpiperazin-1-yl]-(2-methyl-1,3-thiazol-5-yl)methanone
CID 102612004
4-tert-butyl-N-pyrrolidin-3-yl-1,3-thiazole-5-carboxamide;dihydrochloride
CID 119451255
(3-methylpiperazin-1-yl)-[3-(tetrazol-1-yl)thiophen-2-yl]methanone;hydrochloride
CID 119580143

Frequently Asked Questions

What is the IUPAC name of (4-tert-butyl-1,3-thiazol-5-yl)-(3-methylpiperazin-1-yl)methanone;dihydrochloride?
The IUPAC name of (4-tert-butyl-1,3-thiazol-5-yl)-(3-methylpiperazin-1-yl)methanone;dihydrochloride (CID 119577957) is (4-tert-butyl-1,3-thiazol-5-yl)-(3-methylpiperazin-1-yl)methanone;dihydrochloride.
What is the SMILES notation for (4-tert-butyl-1,3-thiazol-5-yl)-(3-methylpiperazin-1-yl)methanone;dihydrochloride?
The canonical SMILES for (4-tert-butyl-1,3-thiazol-5-yl)-(3-methylpiperazin-1-yl)methanone;dihydrochloride is CC1CN(C(=O)c2scnc2C(C)(C)C)CCN1.Cl.Cl.
What is the InChIKey of (4-tert-butyl-1,3-thiazol-5-yl)-(3-methylpiperazin-1-yl)methanone;dihydrochloride?
The InChIKey is XXECXXBSNXEKLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3OS.2ClH/c1-9-7-16(6-5-14-9)12(17)10-11(13(2,3)4)15-8-18-10;;/h8-9,14H,5-7H2,1-4H3;2*1H.
What are the key properties of (4-tert-butyl-1,3-thiazol-5-yl)-(3-methylpiperazin-1-yl)methanone;dihydrochloride?
(4-tert-butyl-1,3-thiazol-5-yl)-(3-methylpiperazin-1-yl)methanone;dihydrochloride has a molecular weight of 340.32 g/mol, XLogP of 2.72, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butyl-1,3-thiazol-5-yl)-(3-methylpiperazin-1-yl)methanone;dihydrochloride is sourced from PubChem (CID 119577957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).