[4-(2-hydroxyethyl)-3,3-dimethylpiperazin-1-yl]-[2-methyl-4-(2-methylpropyl)-1,3-thiazol-5-yl]methanone

C17H29N3O2S — CID 139007064

IUPAC[4-(2-hydroxyethyl)-3,3-dimethylpiperazin-1-yl]-[2-methyl-4-(2-methylpropyl)-1,3-thiazol-5-yl]methanone
SMILESCc1nc(CC(C)C)c(C(=O)N2CCN(CCO)C(C)(C)C2)s1
InChIInChI=1S/C17H29N3O2S/c1-12(2)10-14-15(23-13(3)18-14)16(22)19-6-7-20(8-9-21)17(4,5)11-19/h12,21H,6-11H2,1-5H3
InChIKeyOSIWJJVBANQVOP-UHFFFAOYSA-N
MW339.51 g/mol
LogP2.18
Rot. Bonds5

About [4-(2-hydroxyethyl)-3,3-dimethylpiperazin-1-yl]-[2-methyl-4-(2-methylpropyl)-1,3-thiazol-5-yl]methanone

[4-(2-hydroxyethyl)-3,3-dimethylpiperazin-1-yl]-[2-methyl-4-(2-methylpropyl)-1,3-thiazol-5-yl]methanone (PubChem CID 139007064) has the molecular formula C17H29N3O2S and a molecular weight of 339.51 g/mol. Its IUPAC name is [4-(2-hydroxyethyl)-3,3-dimethylpiperazin-1-yl]-[2-methyl-4-(2-methylpropyl)-1,3-thiazol-5-yl]methanone.

Molecular Properties

Compound Name[4-(2-hydroxyethyl)-3,3-dimethylpiperazin-1-yl]-[2-methyl-4-(2-methylpropyl)-1,3-thiazol-5-yl]methanone
PubChem CID139007064
Molecular FormulaC17H29N3O2S
Molecular Weight339.51 g/mol
Exact Mass339.20
IUPAC Name[4-(2-hydroxyethyl)-3,3-dimethylpiperazin-1-yl]-[2-methyl-4-(2-methylpropyl)-1,3-thiazol-5-yl]methanone
SMILESCc1nc(CC(C)C)c(C(=O)N2CCN(CCO)C(C)(C)C2)s1
InChIInChI=1S/C17H29N3O2S/c1-12(2)10-14-15(23-13(3)18-14)16(22)19-6-7-20(8-9-21)17(4,5)11-19/h12,21H,6-11H2,1-5H3
InChIKeyOSIWJJVBANQVOP-UHFFFAOYSA-N
XLogP2.18
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.51
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(2-hydroxyethyl)-3,3-dimethylpiperazin-1-yl]-[2-methyl-4-(2-methylpropyl)-1,3-thiazol-5-yl]methanone?
The IUPAC name of [4-(2-hydroxyethyl)-3,3-dimethylpiperazin-1-yl]-[2-methyl-4-(2-methylpropyl)-1,3-thiazol-5-yl]methanone (CID 139007064) is [4-(2-hydroxyethyl)-3,3-dimethylpiperazin-1-yl]-[2-methyl-4-(2-methylpropyl)-1,3-thiazol-5-yl]methanone.
What is the SMILES notation for [4-(2-hydroxyethyl)-3,3-dimethylpiperazin-1-yl]-[2-methyl-4-(2-methylpropyl)-1,3-thiazol-5-yl]methanone?
The canonical SMILES for [4-(2-hydroxyethyl)-3,3-dimethylpiperazin-1-yl]-[2-methyl-4-(2-methylpropyl)-1,3-thiazol-5-yl]methanone is Cc1nc(CC(C)C)c(C(=O)N2CCN(CCO)C(C)(C)C2)s1.
What is the InChIKey of [4-(2-hydroxyethyl)-3,3-dimethylpiperazin-1-yl]-[2-methyl-4-(2-methylpropyl)-1,3-thiazol-5-yl]methanone?
The InChIKey is OSIWJJVBANQVOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O2S/c1-12(2)10-14-15(23-13(3)18-14)16(22)19-6-7-20(8-9-21)17(4,5)11-19/h12,21H,6-11H2,1-5H3.
What are the key properties of [4-(2-hydroxyethyl)-3,3-dimethylpiperazin-1-yl]-[2-methyl-4-(2-methylpropyl)-1,3-thiazol-5-yl]methanone?
[4-(2-hydroxyethyl)-3,3-dimethylpiperazin-1-yl]-[2-methyl-4-(2-methylpropyl)-1,3-thiazol-5-yl]methanone has a molecular weight of 339.51 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-hydroxyethyl)-3,3-dimethylpiperazin-1-yl]-[2-methyl-4-(2-methylpropyl)-1,3-thiazol-5-yl]methanone is sourced from PubChem (CID 139007064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).