[2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methanone

C13H22N4O2S — CID 66380815

IUPAC[2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methanone
SMILESCC(C)(O)CN1CCN(C(=O)c2csc(CN)n2)CC1
InChIInChI=1S/C13H22N4O2S/c1-13(2,19)9-16-3-5-17(6-4-16)12(18)10-8-20-11(7-14)15-10/h8,19H,3-7,9,14H2,1-2H3
InChIKeyXRWZTDFPZGEYBF-UHFFFAOYSA-N
MW298.41 g/mol
LogP0.13
Rot. Bonds4

About [2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methanone

[2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methanone (PubChem CID 66380815) has the molecular formula C13H22N4O2S and a molecular weight of 298.41 g/mol. Its IUPAC name is [2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methanone
PubChem CID66380815
Molecular FormulaC13H22N4O2S
Molecular Weight298.41 g/mol
Exact Mass298.15
IUPAC Name[2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methanone
SMILESCC(C)(O)CN1CCN(C(=O)c2csc(CN)n2)CC1
InChIInChI=1S/C13H22N4O2S/c1-13(2,19)9-16-3-5-17(6-4-16)12(18)10-8-20-11(7-14)15-10/h8,19H,3-7,9,14H2,1-2H3
InChIKeyXRWZTDFPZGEYBF-UHFFFAOYSA-N
XLogP0.13
TPSA82.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methanone?
The IUPAC name of [2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methanone (CID 66380815) is [2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methanone.
What is the SMILES notation for [2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methanone?
The canonical SMILES for [2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methanone is CC(C)(O)CN1CCN(C(=O)c2csc(CN)n2)CC1.
What is the InChIKey of [2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methanone?
The InChIKey is XRWZTDFPZGEYBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O2S/c1-13(2,19)9-16-3-5-17(6-4-16)12(18)10-8-20-11(7-14)15-10/h8,19H,3-7,9,14H2,1-2H3.
What are the key properties of [2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methanone?
[2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methanone has a molecular weight of 298.41 g/mol, XLogP of 0.13, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methanone is sourced from PubChem (CID 66380815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).