3-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]-1,2-benzoxazole

C17H20N4OS — CID 171997329

IUPAC3-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]-1,2-benzoxazole
SMILESCc1nc(CN2CCN(Cc3noc4ccccc34)CC2)cs1
InChIInChI=1S/C17H20N4OS/c1-13-18-14(12-23-13)10-20-6-8-21(9-7-20)11-16-15-4-2-3-5-17(15)22-19-16/h2-5,12H,6-11H2,1H3
InChIKeyWEFMUBIANWCGFG-UHFFFAOYSA-N
MW328.44 g/mol
LogP2.91
Rot. Bonds4

About 3-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]-1,2-benzoxazole

3-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]-1,2-benzoxazole (PubChem CID 171997329) has the molecular formula C17H20N4OS and a molecular weight of 328.44 g/mol. Its IUPAC name is 3-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]-1,2-benzoxazole.

Molecular Properties

Compound Name3-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]-1,2-benzoxazole
PubChem CID171997329
Molecular FormulaC17H20N4OS
Molecular Weight328.44 g/mol
Exact Mass328.14
IUPAC Name3-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]-1,2-benzoxazole
SMILESCc1nc(CN2CCN(Cc3noc4ccccc34)CC2)cs1
InChIInChI=1S/C17H20N4OS/c1-13-18-14(12-23-13)10-20-6-8-21(9-7-20)11-16-15-4-2-3-5-17(15)22-19-16/h2-5,12H,6-11H2,1H3
InChIKeyWEFMUBIANWCGFG-UHFFFAOYSA-N
XLogP2.91
TPSA45.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-methyl-4-(1,2,4,5-tetrahydro-3-benzazepin-3-ylmethyl)-1,3-thiazole
CID 157011120
2-methyl-4-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazole
CID 18738458
2-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-1,3-benzoxazole
CID 24632141
3-[[4-(imidazo[1,2-a]pyridin-2-ylmethyl)piperazin-1-yl]methyl]-1,2-benzoxazole
CID 171998247
4-[[4-[2-(1H-indol-3-yl)ethyl]piperazin-1-yl]methyl]-2-methyl-1,3-thiazole
CID 171910706
4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-2-methyl-1,3-thiazole
CID 171701082
ethane;2-methyl-4-(pyrrolidin-1-ylmethyl)-1,3-thiazole
CID 143966374
5-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]-3-pyridin-2-yl-1,2,4-oxadiazole
CID 29085047
4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-methyl-1,3-thiazole
CID 154828993
[3-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 120753102
5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(morpholin-4-ylmethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine
CID 97405694
2-methyl-4-[[4-(4-phenylquinazolin-2-yl)piperazin-1-yl]methyl]-1,3-thiazole
CID 26033714

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]-1,2-benzoxazole?
The IUPAC name of 3-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]-1,2-benzoxazole (CID 171997329) is 3-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]-1,2-benzoxazole.
What is the SMILES notation for 3-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]-1,2-benzoxazole?
The canonical SMILES for 3-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]-1,2-benzoxazole is Cc1nc(CN2CCN(Cc3noc4ccccc34)CC2)cs1.
What is the InChIKey of 3-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]-1,2-benzoxazole?
The InChIKey is WEFMUBIANWCGFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4OS/c1-13-18-14(12-23-13)10-20-6-8-21(9-7-20)11-16-15-4-2-3-5-17(15)22-19-16/h2-5,12H,6-11H2,1H3.
What are the key properties of 3-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]-1,2-benzoxazole?
3-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]-1,2-benzoxazole has a molecular weight of 328.44 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]-1,2-benzoxazole is sourced from PubChem (CID 171997329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).