[4-(methoxymethyl)-2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-5-yl]methanethiol

C12H21N3OS2 — CID 82441582

IUPAC[4-(methoxymethyl)-2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-5-yl]methanethiol
SMILESCOCc1nc(CN2CCN(C)CC2)sc1CS
InChIInChI=1S/C12H21N3OS2/c1-14-3-5-15(6-4-14)7-12-13-10(8-16-2)11(9-17)18-12/h17H,3-9H2,1-2H3
InChIKeyXWBJEGOTEQTTFV-UHFFFAOYSA-N
MW287.45 g/mol
LogP1.47
Rot. Bonds5

About [4-(methoxymethyl)-2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-5-yl]methanethiol

[4-(methoxymethyl)-2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-5-yl]methanethiol (PubChem CID 82441582) has the molecular formula C12H21N3OS2 and a molecular weight of 287.45 g/mol. Its IUPAC name is [4-(methoxymethyl)-2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-5-yl]methanethiol.

Molecular Properties

Compound Name[4-(methoxymethyl)-2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-5-yl]methanethiol
PubChem CID82441582
Molecular FormulaC12H21N3OS2
Molecular Weight287.45 g/mol
Exact Mass287.11
IUPAC Name[4-(methoxymethyl)-2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-5-yl]methanethiol
SMILESCOCc1nc(CN2CCN(C)CC2)sc1CS
InChIInChI=1S/C12H21N3OS2/c1-14-3-5-15(6-4-14)7-12-13-10(8-16-2)11(9-17)18-12/h17H,3-9H2,1-2H3
InChIKeyXWBJEGOTEQTTFV-UHFFFAOYSA-N
XLogP1.47
TPSA28.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.45
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[4-(methoxymethyl)-2-[2-(4-methylpiperazin-1-yl)ethyl]-1,3-thiazol-5-yl]methanamine
CID 82441701
[4-(methoxymethyl)-2-[2-(4-methylpiperazin-1-yl)ethyl]-1,3-thiazol-5-yl]methanol
CID 82441695
[4-(methoxymethyl)-2-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-5-yl]methanamine
CID 82441546
[2-(4-ethylpiperazin-1-yl)-4-(methoxymethyl)-1,3-thiazol-5-yl]methanethiol
CID 82441933
2-[4-(methoxymethyl)-2-(morpholin-4-ylmethyl)-1,3-thiazol-5-yl]acetic acid
CID 82441563
[4-(methoxymethyl)-2-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-5-yl]methanol
CID 82441519
[4-(methoxymethyl)-2-[(4-methylphenoxy)methyl]-1,3-thiazol-5-yl]methanethiol
CID 82440431
4-ethyl-2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazole-5-carbohydrazide
CID 82430612
[2-(morpholin-4-ylmethyl)-4-propan-2-yl-1,3-thiazol-5-yl]methanethiol
CID 82435326
[4-tert-butyl-2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]methanethiol
CID 82439404
N-[[4-(methoxymethyl)-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]methyl]-2-methylpropan-2-amine
CID 107509532
1-[2-[(4-methylpiperazin-1-yl)methyl]-4-propan-2-yl-1,3-thiazol-5-yl]ethanamine
CID 82435350

Frequently Asked Questions

What is the IUPAC name of [4-(methoxymethyl)-2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-5-yl]methanethiol?
The IUPAC name of [4-(methoxymethyl)-2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-5-yl]methanethiol (CID 82441582) is [4-(methoxymethyl)-2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-5-yl]methanethiol.
What is the SMILES notation for [4-(methoxymethyl)-2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-5-yl]methanethiol?
The canonical SMILES for [4-(methoxymethyl)-2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-5-yl]methanethiol is COCc1nc(CN2CCN(C)CC2)sc1CS.
What is the InChIKey of [4-(methoxymethyl)-2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-5-yl]methanethiol?
The InChIKey is XWBJEGOTEQTTFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3OS2/c1-14-3-5-15(6-4-14)7-12-13-10(8-16-2)11(9-17)18-12/h17H,3-9H2,1-2H3.
What are the key properties of [4-(methoxymethyl)-2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-5-yl]methanethiol?
[4-(methoxymethyl)-2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-5-yl]methanethiol has a molecular weight of 287.45 g/mol, XLogP of 1.47, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(methoxymethyl)-2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-5-yl]methanethiol is sourced from PubChem (CID 82441582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).