2-[[1-methyl-2-(1,2-oxazol-3-ylmethyl)-5-(1H-pyrrol-2-ylmethyl)-1-(thiophen-2-ylmethyl)-1,3-thiazol-4-yl]methyl]-1,3-oxazole

C22H22N4O2S2 — CID 141088242

IUPAC2-[[1-methyl-2-(1,2-oxazol-3-ylmethyl)-5-(1H-pyrrol-2-ylmethyl)-1-(thiophen-2-ylmethyl)-1,3-thiazol-4-yl]methyl]-1,3-oxazole
SMILESCS1(Cc2cccs2)C(Cc2ccon2)=NC(Cc2ncco2)=C1Cc1ccc[nH]1
InChIInChI=1S/C22H22N4O2S2/c1-30(15-18-5-3-11-29-18)20(12-16-4-2-7-23-16)19(14-21-24-8-10-27-21)25-22(30)13-17-6-9-28-26-17/h2-11,23H,12-15H2,1H3
InChIKeyAYLWLSOJCKBMQV-UHFFFAOYSA-N
MW438.58 g/mol
LogP5.34
Rot. Bonds8

About 2-[[1-methyl-2-(1,2-oxazol-3-ylmethyl)-5-(1H-pyrrol-2-ylmethyl)-1-(thiophen-2-ylmethyl)-1,3-thiazol-4-yl]methyl]-1,3-oxazole

2-[[1-methyl-2-(1,2-oxazol-3-ylmethyl)-5-(1H-pyrrol-2-ylmethyl)-1-(thiophen-2-ylmethyl)-1,3-thiazol-4-yl]methyl]-1,3-oxazole (PubChem CID 141088242) has the molecular formula C22H22N4O2S2 and a molecular weight of 438.58 g/mol. Its IUPAC name is 2-[[1-methyl-2-(1,2-oxazol-3-ylmethyl)-5-(1H-pyrrol-2-ylmethyl)-1-(thiophen-2-ylmethyl)-1,3-thiazol-4-yl]methyl]-1,3-oxazole.

Molecular Properties

Compound Name2-[[1-methyl-2-(1,2-oxazol-3-ylmethyl)-5-(1H-pyrrol-2-ylmethyl)-1-(thiophen-2-ylmethyl)-1,3-thiazol-4-yl]methyl]-1,3-oxazole
PubChem CID141088242
Molecular FormulaC22H22N4O2S2
Molecular Weight438.58 g/mol
Exact Mass438.12
IUPAC Name2-[[1-methyl-2-(1,2-oxazol-3-ylmethyl)-5-(1H-pyrrol-2-ylmethyl)-1-(thiophen-2-ylmethyl)-1,3-thiazol-4-yl]methyl]-1,3-oxazole
SMILESCS1(Cc2cccs2)C(Cc2ccon2)=NC(Cc2ncco2)=C1Cc1ccc[nH]1
InChIInChI=1S/C22H22N4O2S2/c1-30(15-18-5-3-11-29-18)20(12-16-4-2-7-23-16)19(14-21-24-8-10-27-21)25-22(30)13-17-6-9-28-26-17/h2-11,23H,12-15H2,1H3
InChIKeyAYLWLSOJCKBMQV-UHFFFAOYSA-N
XLogP5.34
TPSA80.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.58
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[1-methyl-2-(1,2-oxazol-3-ylmethyl)-5-(1H-pyrrol-2-ylmethyl)-1-(thiophen-2-ylmethyl)-1,3-thiazol-4-yl]methyl]-1,3-oxazole with MolForge

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Related Compounds

N-[3-[bis[(2-methyl-1,3-oxazol-5-yl)methyl]amino]propyl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide
CID 118901815
N-[3-[(2-methyl-1,3-oxazol-5-yl)methylamino]propyl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide
CID 118901818
2-[1-(furan-3-yl)-4-(1,2-oxazol-3-yl)-1-(1H-pyrrol-2-yl)-3-(1,3-thiazol-2-yl)-1,2-thiazol-5-yl]-1,3-oxazole
CID 140981967
2-[1-(furan-2-yl)-4-(1H-pyrrol-2-yl)-5-(2H-pyrrol-2-yl)-1-thiophen-2-yl-1,3-thiazol-2-yl]-1,3-oxazole
CID 141189605
2-[1-(furan-2-yl)-2-(1,2-oxazol-3-yl)-5-(1H-pyrrol-2-yl)-1-thiophen-2-yl-1,3-thiazol-4-yl]-1,3-oxazole
CID 141428487
2-[1-(furan-2-yl)-1-pyridin-2-yl-4-(1H-pyrrol-2-yl)-5-thiophen-2-yl-1,3-thiazol-2-yl]-1,3-oxazole
CID 156779601
ethane;2-methylfuran;2-methyl-1,3-oxazole;5-methyl-1,2-oxazole;5-methyl-1,3-oxazole;1-methylpyrazole;2-methyl-1H-pyrrole;2-methyl-1,3-thiazole;5-methyl-1,2-thiazole;5-methyl-1,3-thiazole;2-methylthiophene
CID 157878642
ethane;2-methylfuran;bis(2-methyl-1,3-oxazole);5-methyl-1,2-oxazole;2-methyl-1H-pyrrole;2-methyl-1,3-thiazole;5-methyl-1,2-thiazole;5-methyl-1,3-thiazole;2-methylthiophene;toluene
CID 157962371
2-methylfuran;2-methyl-1,3-oxazole;3-methyl-1,2-oxazole;4-methyl-1,3-oxazole;5-methyl-1,2-oxazole;5-methyl-1,3-oxazole;2-methyl-1H-pyrrole;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole;5-methyl-1,2-thiazole;5-methyl-1,3-thiazole;2-methylthiophene
CID 158368276
ethane;2-methylfuran;2-methyl-1,3-oxazole;5-methyl-1,2-oxazole;5-methyl-1,3-oxazole;2-methyl-1H-pyrrole;2-methyl-1,3-thiazole;5-methyl-1,2-thiazole;5-methyl-1,3-thiazole;2-methylthiophene;toluene
CID 158511894
ethane;5-methyl-4,5-dihydro-1,2-oxazole;2-methyl-1,3-oxazole;3-methyl-1,2-oxazole;4-methyl-1,3-oxazole;5-methyl-1,3-oxazole;2-methyloxolane;3-methyl-1H-pyrrole;2-methyl-1,3-thiazole;2-methylthiophene;3-methylthiophene
CID 158779360
carbanide;2-methylfuran;2-methyl-1,3-oxazole;3-methyl-1,2-oxazole;4-methyl-1,3-oxazole;5-methyl-1,3-oxazole;2-methyl-1H-pyrrole;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole;5-methyl-1,3-thiazole;2-methylthiophene;decakis(vanadium)
CID 159112707

Frequently Asked Questions

What is the IUPAC name of 2-[[1-methyl-2-(1,2-oxazol-3-ylmethyl)-5-(1H-pyrrol-2-ylmethyl)-1-(thiophen-2-ylmethyl)-1,3-thiazol-4-yl]methyl]-1,3-oxazole?
The IUPAC name of 2-[[1-methyl-2-(1,2-oxazol-3-ylmethyl)-5-(1H-pyrrol-2-ylmethyl)-1-(thiophen-2-ylmethyl)-1,3-thiazol-4-yl]methyl]-1,3-oxazole (CID 141088242) is 2-[[1-methyl-2-(1,2-oxazol-3-ylmethyl)-5-(1H-pyrrol-2-ylmethyl)-1-(thiophen-2-ylmethyl)-1,3-thiazol-4-yl]methyl]-1,3-oxazole.
What is the SMILES notation for 2-[[1-methyl-2-(1,2-oxazol-3-ylmethyl)-5-(1H-pyrrol-2-ylmethyl)-1-(thiophen-2-ylmethyl)-1,3-thiazol-4-yl]methyl]-1,3-oxazole?
The canonical SMILES for 2-[[1-methyl-2-(1,2-oxazol-3-ylmethyl)-5-(1H-pyrrol-2-ylmethyl)-1-(thiophen-2-ylmethyl)-1,3-thiazol-4-yl]methyl]-1,3-oxazole is CS1(Cc2cccs2)C(Cc2ccon2)=NC(Cc2ncco2)=C1Cc1ccc[nH]1.
What is the InChIKey of 2-[[1-methyl-2-(1,2-oxazol-3-ylmethyl)-5-(1H-pyrrol-2-ylmethyl)-1-(thiophen-2-ylmethyl)-1,3-thiazol-4-yl]methyl]-1,3-oxazole?
The InChIKey is AYLWLSOJCKBMQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2S2/c1-30(15-18-5-3-11-29-18)20(12-16-4-2-7-23-16)19(14-21-24-8-10-27-21)25-22(30)13-17-6-9-28-26-17/h2-11,23H,12-15H2,1H3.
What are the key properties of 2-[[1-methyl-2-(1,2-oxazol-3-ylmethyl)-5-(1H-pyrrol-2-ylmethyl)-1-(thiophen-2-ylmethyl)-1,3-thiazol-4-yl]methyl]-1,3-oxazole?
2-[[1-methyl-2-(1,2-oxazol-3-ylmethyl)-5-(1H-pyrrol-2-ylmethyl)-1-(thiophen-2-ylmethyl)-1,3-thiazol-4-yl]methyl]-1,3-oxazole has a molecular weight of 438.58 g/mol, XLogP of 5.34, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-methyl-2-(1,2-oxazol-3-ylmethyl)-5-(1H-pyrrol-2-ylmethyl)-1-(thiophen-2-ylmethyl)-1,3-thiazol-4-yl]methyl]-1,3-oxazole is sourced from PubChem (CID 141088242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).